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CHEMDIV-ZINC06900748

 MMsINC code: MMs01058937
Type: Neutral
Formula: C25H25N5O
SMILES:   O=C(N1CCN(CC1)CC)c1ccc(-n2c3ncccc3nc2-c2ccccc2)cc1
InChI:   InChI=1/C25H25N5O/c1-2-28-15-17-29(18-16-28)25(31)20-10-12-21(13-11-20)30-23(19-7-4-3-5-8-19)27-22-9-6-14-26-24(22)30/h3-14H,2,15-18H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=174.513 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.509 g/mol  logS: -6.60111  SlogP: 3.8652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0413509  Sterimol/B1: 2.54855  Sterimol/B2: 4.35602  Sterimol/B3: 5.18247
  Sterimol/B4: 7.22467  Sterimol/L: 18.285 
 
 Surface and Volume Properties
  Accessible surface: 687.342  Positive charged surface: 460.072  Negative charged surface: 227.27  Volume: 405.625
  Hydrophobic surface: 599.462  Hydrophilic surface: 87.88
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01058938
CHEMDIV-ZINC06900748