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PUBCHEM-ZINC06896997

 MMsINC code: MMs03894573
Type: Neutral
Formula: C21H21N3O2
SMILES:   OC(=O)C1N(CCCC1)C(c1nc2c(cc1)cccc2)c1ncccc1
InChI:   InChI=1/C21H21N3O2/c25-21(26)19-10-4-6-14-24(19)20(17-9-3-5-13-22-17)18-12-11-15-7-1-2-8-16(15)23-18/h1-3,5,7-9,11-13,19-20H,4,6,10,14H2,(H,25,26)/t19-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=157.984 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.418 g/mol  logS: -3.41046  SlogP: 3.7538  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.254614  Sterimol/B1: 4.78351  Sterimol/B2: 4.89283  Sterimol/B3: 4.9041
  Sterimol/B4: 6.7556  Sterimol/L: 14.0316 
 
 Surface and Volume Properties
  Accessible surface: 579.444  Positive charged surface: 362.98  Negative charged surface: 210.929  Volume: 333.875
  Hydrophobic surface: 491.639  Hydrophilic surface: 87.805
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.