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AURORAFEINCHEMIE-ZINC04084406

 MMsINC code: MMs00467771
Type: Neutral
Formula: C27H27N3O2
SMILES:   O=C1N2C(c3c1cccc3)c1[nH]c3c(c1CC2C(=O)NCCC=1CCCCC=1)cccc3
InChI:   InChI=1/C27H27N3O2/c31-26(28-15-14-17-8-2-1-3-9-17)23-16-21-18-10-6-7-13-22(18)29-24(21)25-19-11-4-5-12-20(19)27(32)30(23)25/h4-8,10-13,23,25,29H,1-3,9,14-16H2,(H,28,31)/t23-,25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.622 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.532 g/mol  logS: -6.08193  SlogP: 4.73997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0357972  Sterimol/B1: 2.50103  Sterimol/B2: 2.73605  Sterimol/B3: 4.30326
  Sterimol/B4: 11.3309  Sterimol/L: 19.3745 
 
 Surface and Volume Properties
  Accessible surface: 719.511  Positive charged surface: 468.311  Negative charged surface: 246.595  Volume: 420
  Hydrophobic surface: 630.148  Hydrophilic surface: 89.363
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.