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CHEMDIV-ZINC06803444

 MMsINC code: MMs01030598
Type: Neutral
Formula: C24H25N5O2
SMILES:   O=C1N(N=Cc2c1c(n(C(CC)C(=O)NCc1ncccc1)c2C)C)c1ccccc1
InChI:   InChI=1/C24H25N5O2/c1-4-21(23(30)26-14-18-10-8-9-13-25-18)28-16(2)20-15-27-29(19-11-6-5-7-12-19)24(31)22(20)17(28)3/h5-13,15,21H,4,14H2,1-3H3,(H,26,30)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.684 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.497 g/mol  logS: -3.93876  SlogP: 4.12364  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0705573  Sterimol/B1: 2.44022  Sterimol/B2: 2.53014  Sterimol/B3: 6.3699
  Sterimol/B4: 6.66411  Sterimol/L: 22.0043 
 
 Surface and Volume Properties
  Accessible surface: 699.536  Positive charged surface: 443.032  Negative charged surface: 256.504  Volume: 408.5
  Hydrophobic surface: 575.381  Hydrophilic surface: 124.155
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.