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ENAMINE-ZINC02622816

 MMsINC code: MMs01256556
Type: Neutral
Formula: C27H22N4O5
SMILES:   o1c2cc(NC(=O)CN3C(=O)C(NC3=O)Cc3c4c([nH]c3)cccc4)c(OC)cc2c2c
1cccc2
InChI:   InChI=1/C27H22N4O5/c1-35-24-11-18-17-7-3-5-9-22(17)36-23(18)12-20(24)29-25(32)14-31-26(33)21(30-27(31)34)10-15-13-28-19-8-4-2-6-16(15)19/h2-9,11-13,21,28H,10,14H2,1H3,(H,29,32)(H,30,34)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.6156 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 482.496 g/mol  logS: -7.49258  SlogP: 4.17747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0768687  Sterimol/B1: 2.50705  Sterimol/B2: 3.36395  Sterimol/B3: 6.03326
  Sterimol/B4: 9.91792  Sterimol/L: 19.9975 
 
 Surface and Volume Properties
  Accessible surface: 763.513  Positive charged surface: 465.519  Negative charged surface: 282.76  Volume: 437.5
  Hydrophobic surface: 572.375  Hydrophilic surface: 191.138
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.