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COMGENEX-ZINC06869976

 MMsINC code: MMs01218188
Type: Tautomer
Formula: C24H33N3O3
SMILES:   O(C)c1cc2c(cc1OC)CCN(Cc1ccccc1C)C2CNC(=O)NC(C)C
InChI:   InChI=1/C24H33N3O3/c1-16(2)26-24(28)25-14-21-20-13-23(30-5)22(29-4)12-18(20)10-11-27(21)15-19-9-7-6-8-17(19)3/h6-9,12-13,16,21H,10-11,14-15H2,1-5H3,(H2,25,26,28)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.8322 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.546 g/mol  logS: -4.45099  SlogP: 4.18109  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.218369  Sterimol/B1: 4.48444  Sterimol/B2: 4.51903  Sterimol/B3: 6.73404
  Sterimol/B4: 7.66868  Sterimol/L: 15.0565 
 
 Surface and Volume Properties
  Accessible surface: 688.993  Positive charged surface: 515.413  Negative charged surface: 173.581  Volume: 420.875
  Hydrophobic surface: 592.405  Hydrophilic surface: 96.588
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1
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Parent related molecule:


MMs01218187
COMGENEX-ZINC06869976