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CHEMDIV-ZINC06900966

 MMsINC code: MMs01059019
Type: Neutral
Formula: C21H25N5O
SMILES:   O=C(N1CCN(CC1)C)Cc1ccc(-n2c3ncccc3nc2CC)cc1
InChI:   InChI=1/C21H25N5O/c1-3-19-23-18-5-4-10-22-21(18)26(19)17-8-6-16(7-9-17)15-20(27)25-13-11-24(2)12-14-25/h4-10H,3,11-15H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.511 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.465 g/mol  logS: -3.84377  SlogP: 2.29934  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0441474  Sterimol/B1: 2.53758  Sterimol/B2: 3.46573  Sterimol/B3: 4.01635
  Sterimol/B4: 9.07135  Sterimol/L: 19.1115 
 
 Surface and Volume Properties
  Accessible surface: 658.666  Positive charged surface: 511.467  Negative charged surface: 147.199  Volume: 363.625
  Hydrophobic surface: 575.28  Hydrophilic surface: 83.386
 
 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


MMs01059020
CHEMDIV-ZINC06900966