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ENAMINE-ZINC03345375

 MMsINC code: MMs01385931
Type: Neutral
Formula: C24H26N4O2
SMILES:   O(C)c1cc(NC(=O)C(N2CCN(CC2)c2ncccc2)c2ccccc2)ccc1
InChI:   InChI=1/C24H26N4O2/c1-30-21-11-7-10-20(18-21)26-24(29)23(19-8-3-2-4-9-19)28-16-14-27(15-17-28)22-12-5-6-13-25-22/h2-13,18,23H,14-17H2,1H3,(H,26,29)/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=195.186 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.498 g/mol  logS: -4.22685  SlogP: 3.6877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0603032  Sterimol/B1: 2.72835  Sterimol/B2: 3.34053  Sterimol/B3: 4.86017
  Sterimol/B4: 9.58222  Sterimol/L: 20.0039 
 
 Surface and Volume Properties
  Accessible surface: 696.648  Positive charged surface: 492.023  Negative charged surface: 204.625  Volume: 397.375
  Hydrophobic surface: 648.529  Hydrophilic surface: 48.119
 
 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


MMs01385932
ENAMINE-ZINC03345375