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LOPAC-ZINC00598386

 MMsINC code: MMs02125413
Type: Neutral
Formula: C25H34N4O2
SMILES:   O(C)c1ccccc1N1CCN(CC1)CCN(C(=O)C1CCCCC1)c1ncccc1
InChI:   InChI=1/C25H34N4O2/c1-31-23-12-6-5-11-22(23)28-18-15-27(16-19-28)17-20-29(24-13-7-8-14-26-24)25(30)21-9-3-2-4-10-21/h5-8,11-14,21H,2-4,9-10,15-20H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=187.361 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.573 g/mol  logS: -4.20748  SlogP: 3.8257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0445425  Sterimol/B1: 2.40423  Sterimol/B2: 2.41975  Sterimol/B3: 4.62786
  Sterimol/B4: 9.19855  Sterimol/L: 20.1296 
 
 Surface and Volume Properties
  Accessible surface: 730.066  Positive charged surface: 564.591  Negative charged surface: 165.474  Volume: 432.625
  Hydrophobic surface: 688.818  Hydrophilic surface: 41.248
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs02125414
LOPAC-ZINC00598386