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ANALYTICONDISCOVERY-ZINC03841957

 MMsINC code: MMs00028750
Type: Neutral
Formula: C30H28N4O2
SMILES:   O=C1N2C(C3CC(CN(C3)C(=O)c3ccc(cc3)-c3ccccc3)C2)=CC=C1NCc1ncc
cc1
InChI:   InChI=1/C30H28N4O2/c35-29(24-11-9-23(10-12-24)22-6-2-1-3-7-22)33-18-21-16-25(20-33)28-14-13-27(30(36)34(28)19-21)32-17-26-8-4-5-15-31-26/h1-15,21,25,32H,16-20H2/t21-,25+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=171.692 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 476.58 g/mol  logS: -5.97144  SlogP: 4.5067  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0814742  Sterimol/B1: 2.88613  Sterimol/B2: 3.73575  Sterimol/B3: 5.00134
  Sterimol/B4: 11.2081  Sterimol/L: 18.5385 
 
 Surface and Volume Properties
  Accessible surface: 754.308  Positive charged surface: 476.828  Negative charged surface: 267.922  Volume: 462.125
  Hydrophobic surface: 672.208  Hydrophilic surface: 82.1
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.