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COMGENEX-ZINC04381648

 MMsINC code: MMs01135573
Type: Neutral
Formula: C23H29N3O2
SMILES:   O(C)c1cc(ccc1)C(CC(=O)NCCCCC)c1n2c(nc1)C(=CC=C2)C
InChI:   InChI=1/C23H29N3O2/c1-4-5-6-12-24-22(27)15-20(18-10-7-11-19(14-18)28-3)21-16-25-23-17(2)9-8-13-26(21)23/h7-11,13-14,16,20H,4-6,12,15H2,1-3H3,(H,24,27)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.6393 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.504 g/mol  logS: -4.12737  SlogP: 4.6077  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0776395  Sterimol/B1: 4.07851  Sterimol/B2: 4.74949  Sterimol/B3: 5.48398
  Sterimol/B4: 8.38519  Sterimol/L: 19.6031 
 
 Surface and Volume Properties
  Accessible surface: 716.966  Positive charged surface: 512.054  Negative charged surface: 204.911  Volume: 393.25
  Hydrophobic surface: 634.091  Hydrophilic surface: 82.875
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules: no related molecules available.