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PUBCHEM-ZINC06096611

 MMsINC code: MMs03542719
Type: Neutral
Formula: C25H30N4
SMILES:   n1ccccc1N1CCN(CC1)CCNC(Cc1ccccc1)c1ccccc1
InChI:   InChI=1/C25H30N4/c1-3-9-22(10-4-1)21-24(23-11-5-2-6-12-23)26-15-16-28-17-19-29(20-18-28)25-13-7-8-14-27-25/h1-14,24,26H,15-21H2/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=149.211 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.543 g/mol  logS: -3.77635  SlogP: 3.87267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0763383  Sterimol/B1: 2.54909  Sterimol/B2: 3.48387  Sterimol/B3: 4.53844
  Sterimol/B4: 11.5562  Sterimol/L: 17.6307 
 
 Surface and Volume Properties
  Accessible surface: 718.637  Positive charged surface: 496.619  Negative charged surface: 222.018  Volume: 411.125
  Hydrophobic surface: 695.873  Hydrophilic surface: 22.764
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs03542720
PUBCHEM-ZINC06096611