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CHEMBRIDGE-ZINC04859808

 MMsINC code: MMs00804563
Type: Neutral
Formula: C23H25N3O2
SMILES:   O=C1N(c2c(cc(cc2C)C)C)C(=O)C2N3N(CCC3)C(C12)c1ccccc1
InChI:   InChI=1/C23H25N3O2/c1-14-12-15(2)19(16(3)13-14)26-22(27)18-20(17-8-5-4-6-9-17)24-10-7-11-25(24)21(18)23(26)28/h4-6,8-9,12-13,18,20-21H,7,10-11H2,1-3H3/t18-,20+,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=257.922 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.472 g/mol  logS: -4.26964  SlogP: 3.24296  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.304956  Sterimol/B1: 4.03157  Sterimol/B2: 4.26191  Sterimol/B3: 5.07989
  Sterimol/B4: 6.98754  Sterimol/L: 12.7306 
 
 Surface and Volume Properties
  Accessible surface: 556.264  Positive charged surface: 360.447  Negative charged surface: 195.817  Volume: 356.375
  Hydrophobic surface: 509.978  Hydrophilic surface: 46.286
 
 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.