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IBS-ZINC04859882

 MMsINC code: MMs01902064
Type: Neutral
Formula: C23H25N3O2
SMILES:   O=C1N(C(=O)C2N3N(CCC3)C(C12)c1ccc(cc1)C)c1cc(C)c(cc1)C
InChI:   InChI=1/C23H25N3O2/c1-14-5-8-17(9-6-14)20-19-21(25-12-4-11-24(20)25)23(28)26(22(19)27)18-10-7-15(2)16(3)13-18/h5-10,13,19-21H,4,11-12H2,1-3H3/t19-,20+,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=169.277 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.472 g/mol  logS: -4.89654  SlogP: 3.24296  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0979528  Sterimol/B1: 2.27031  Sterimol/B2: 3.06067  Sterimol/B3: 4.69663
  Sterimol/B4: 10.4721  Sterimol/L: 15.6711 
 
 Surface and Volume Properties
  Accessible surface: 626.148  Positive charged surface: 394.13  Negative charged surface: 232.018  Volume: 365.625
  Hydrophobic surface: 563.884  Hydrophilic surface: 62.264
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.