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ENAMINE-ZINC06553358

 MMsINC code: MMs01672982
Type: Neutral
Formula: C20H25N5O
SMILES:   O=C(NC1CCCc2c1cccc2)CN1CCN(CC1)c1ncccn1
InChI:   InChI=1/C20H25N5O/c26-19(23-18-8-3-6-16-5-1-2-7-17(16)18)15-24-11-13-25(14-12-24)20-21-9-4-10-22-20/h1-2,4-5,7,9-10,18H,3,6,8,11-15H2,(H,23,26)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.659 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.454 g/mol  logS: -3.70495  SlogP: 1.88787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0666204  Sterimol/B1: 2.50741  Sterimol/B2: 3.82224  Sterimol/B3: 4.45837
  Sterimol/B4: 7.5399  Sterimol/L: 18.5619 
 
 Surface and Volume Properties
  Accessible surface: 629.048  Positive charged surface: 489.245  Negative charged surface: 139.803  Volume: 350
  Hydrophobic surface: 566.43  Hydrophilic surface: 62.618
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01672983
ENAMINE-ZINC06553358