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PUBCHEM-ZINC00207308

 MMsINC code: MMs02639497
Type: Neutral
Formula: C20H24N4O
SMILES:   Oc1c2ncccc2c(cc1CN1CCC(CC1)C)Cn1ccnc1
InChI:   InChI=1/C20H24N4O/c1-15-4-8-23(9-5-15)13-17-11-16(12-24-10-7-21-14-24)18-3-2-6-22-19(18)20(17)25/h2-3,6-7,10-11,14-15,25H,4-5,8-9,12-13H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.7736 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.439 g/mol  logS: -3.01842  SlogP: 3.9499  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147037  Sterimol/B1: 2.31408  Sterimol/B2: 5.23865  Sterimol/B3: 5.69562
  Sterimol/B4: 6.39332  Sterimol/L: 14.6727 
 
 Surface and Volume Properties
  Accessible surface: 577.033  Positive charged surface: 445.692  Negative charged surface: 127.748  Volume: 338.625
  Hydrophobic surface: 457.086  Hydrophilic surface: 119.947
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02639498
PUBCHEM-ZINC00207308