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COMGENEX-ZINC06834611

 MMsINC code: MMs01213657
Type: Neutral
Formula: C21H23N3O3
SMILES:   O=C(NCC(C)C)CC(c1cc([N+](=O)[O-])ccc1)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C21H23N3O3/c1-14(2)12-23-21(25)11-18(15-6-5-7-16(10-15)24(26)27)19-13-22-20-9-4-3-8-17(19)20/h3-10,13-14,18,22H,11-12H2,1-2H3,(H,23,25)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.0569 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.433 g/mol  logS: -4.92774  SlogP: 4.3703  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142703  Sterimol/B1: 4.1009  Sterimol/B2: 4.41256  Sterimol/B3: 4.53109
  Sterimol/B4: 8.1747  Sterimol/L: 16.7841 
 
 Surface and Volume Properties
  Accessible surface: 647.615  Positive charged surface: 367.466  Negative charged surface: 275.586  Volume: 354.125
  Hydrophobic surface: 454.844  Hydrophilic surface: 192.771
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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.