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CHEMDIV-ZINC02465464

 MMsINC code: MMs00878068
Type: Neutral
Formula: C21H28N4O2
SMILES:   O=C1N(C=C(c2c1n(c1c2cccc1)C)C(=O)NCCN(CCCC)C)C
InChI:   InChI=1/C21H28N4O2/c1-5-6-12-23(2)13-11-22-20(26)16-14-24(3)21(27)19-18(16)15-9-7-8-10-17(15)25(19)4/h7-10,14H,5-6,11-13H2,1-4H3,(H,22,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.0958 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.481 g/mol  logS: -3.28107  SlogP: 2.8121  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0208853  Sterimol/B1: 2.35425  Sterimol/B2: 4.57964  Sterimol/B3: 5.72739
  Sterimol/B4: 6.66975  Sterimol/L: 20.3069 
 
 Surface and Volume Properties
  Accessible surface: 680.595  Positive charged surface: 508.668  Negative charged surface: 166.223  Volume: 375.875
  Hydrophobic surface: 592.591  Hydrophilic surface: 88.004
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs00878069
CHEMDIV-ZINC02465464