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CHEMDIV-ZINC04787795

 MMsINC code: MMs00954433
Type: Neutral
Formula: C23H30N4O2
SMILES:   O=C1N(C=C(c2c1n(c1c2cccc1)C)C(=O)NCCCN1CCC(CC1)C)C
InChI:   InChI=1/C23H30N4O2/c1-16-9-13-27(14-10-16)12-6-11-24-22(28)18-15-25(2)23(29)21-20(18)17-7-4-5-8-19(17)26(21)3/h4-5,7-8,15-16H,6,9-14H2,1-3H3,(H,24,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.9881 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.519 g/mol  logS: -3.70801  SlogP: 3.2022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0158124  Sterimol/B1: 3.16334  Sterimol/B2: 3.27931  Sterimol/B3: 5.27839
  Sterimol/B4: 6.99412  Sterimol/L: 20.6518 
 
 Surface and Volume Properties
  Accessible surface: 692.73  Positive charged surface: 524.416  Negative charged surface: 162.803  Volume: 397.625
  Hydrophobic surface: 608.335  Hydrophilic surface: 84.395
 
 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


MMs00954434
CHEMDIV-ZINC04787795