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CHEMDIV-ZINC04733092

 MMsINC code: MMs00945647
Type: Neutral
Formula: C26H31N3O4
SMILES:   O(C)c1cc2c(cc1OC)C(=O)N(C)C(C2C(=O)NCCC=1CCCCC=1)c1cccnc1
InChI:   InChI=1/C26H31N3O4/c1-29-24(18-10-7-12-27-16-18)23(25(30)28-13-11-17-8-5-4-6-9-17)19-14-21(32-2)22(33-3)15-20(19)26(29)31/h7-8,10,12,14-16,23-24H,4-6,9,11,13H2,1-3H3,(H,28,30)/t23-,24+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.334 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 449.551 g/mol  logS: -4.23389  SlogP: 4.1115  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.17097  Sterimol/B1: 2.34534  Sterimol/B2: 2.51637  Sterimol/B3: 7.93607
  Sterimol/B4: 9.80375  Sterimol/L: 18.5707 
 
 Surface and Volume Properties
  Accessible surface: 751.047  Positive charged surface: 592.232  Negative charged surface: 158.814  Volume: 441.125
  Hydrophobic surface: 655.29  Hydrophilic surface: 95.757
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 1
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Ions/Tautomers related molecules: no related molecules available.