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PUBCHEM-ZINC01578425

 MMsINC code: MMs02815134
Type: Neutral
Formula: C23H25N3O3
SMILES:   O(Cc1ccccc1)c1cc2c3c(n(c2cc1)C)C(=O)NN(C(=O)C)C3C(C)C
InChI:   InChI=1/C23H25N3O3/c1-14(2)21-20-18-12-17(29-13-16-8-6-5-7-9-16)10-11-19(18)25(4)22(20)23(28)24-26(21)15(3)27/h5-12,14,21H,13H2,1-4H3,(H,24,28)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.767 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.471 g/mol  logS: -4.72513  SlogP: 4.6824  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0865373  Sterimol/B1: 2.12028  Sterimol/B2: 3.10727  Sterimol/B3: 5.62142
  Sterimol/B4: 9.06137  Sterimol/L: 17.8312 
 
 Surface and Volume Properties
  Accessible surface: 654.634  Positive charged surface: 405.11  Negative charged surface: 247.023  Volume: 382.75
  Hydrophobic surface: 527.324  Hydrophilic surface: 127.31
 
 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.