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PUBCHEM-ZINC04172755

 MMsINC code: MMs03096037
Type: Neutral
Formula: C24H25N5O
SMILES:   O=C(N(Cc1nccn1C)C(CCc1ccccc1)C)c1nc2c(cc1)cncc2
InChI:   InChI=1/C24H25N5O/c1-18(8-9-19-6-4-3-5-7-19)29(17-23-26-14-15-28(23)2)24(30)22-11-10-20-16-25-13-12-21(20)27-22/h3-7,10-16,18H,8-9,17H2,1-2H3/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.983 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.498 g/mol  logS: -3.36464  SlogP: 4.65257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.234313  Sterimol/B1: 3.56497  Sterimol/B2: 3.73988  Sterimol/B3: 5.99341
  Sterimol/B4: 7.60071  Sterimol/L: 16.0182 
 
 Surface and Volume Properties
  Accessible surface: 658.29  Positive charged surface: 437.784  Negative charged surface: 215.367  Volume: 397
  Hydrophobic surface: 571.74  Hydrophilic surface: 86.55
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.