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ENAMINE-ZINC03433453

 MMsINC code: MMs01438951
Type: Neutral
Formula: C20H25N5O2
SMILES:   o1cccc1C(N1CCCCC1)CNC(=O)c1cc2nnn(c2cc1)CC
InChI:   InChI=1/C20H25N5O2/c1-2-25-17-9-8-15(13-16(17)22-23-25)20(26)21-14-18(19-7-6-12-27-19)24-10-4-3-5-11-24/h6-9,12-13,18H,2-5,10-11,14H2,1H3,(H,21,26)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.3294 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.453 g/mol  logS: -3.69552  SlogP: 3.3631  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0683497  Sterimol/B1: 3.82708  Sterimol/B2: 3.95878  Sterimol/B3: 4.16818
  Sterimol/B4: 6.31722  Sterimol/L: 17.8425 
 
 Surface and Volume Properties
  Accessible surface: 648.62  Positive charged surface: 408.203  Negative charged surface: 240.416  Volume: 358.625
  Hydrophobic surface: 526.135  Hydrophilic surface: 122.485
 
 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


MMs01438952
ENAMINE-ZINC03433453