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ENAMINE-ZINC06881291

 MMsINC code: MMs01709505
Type: Neutral
Formula: C20H24N4O2
SMILES:   O=C(C)c1ccc(NC(=O)C(N2CCN(CC2)c2ncccc2)C)cc1
InChI:   InChI=1/C20H24N4O2/c1-15(20(26)22-18-8-6-17(7-9-18)16(2)25)23-11-13-24(14-12-23)19-5-3-4-10-21-19/h3-10,15H,11-14H2,1-2H3,(H,22,26)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=171.005 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.438 g/mol  logS: -3.04805  SlogP: 2.4334  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0340321  Sterimol/B1: 2.13088  Sterimol/B2: 2.2758  Sterimol/B3: 4.56091
  Sterimol/B4: 8.07983  Sterimol/L: 19.5447 
 
 Surface and Volume Properties
  Accessible surface: 631.284  Positive charged surface: 428.516  Negative charged surface: 202.768  Volume: 347.125
  Hydrophobic surface: 519.505  Hydrophilic surface: 111.779
 
 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


MMs01709506
ENAMINE-ZINC06881291