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PEAKDALE-ZINC04261629

 MMsINC code: MMs02616052
Type: Neutral
Formula: C26H35N3O2
SMILES:   O(C)c1ccccc1CNC(=O)C1CCN(CC1)C1CCN(CC1)Cc1ccccc1
InChI:   InChI=1/C26H35N3O2/c1-31-25-10-6-5-9-23(25)19-27-26(30)22-11-17-29(18-12-22)24-13-15-28(16-14-24)20-21-7-3-2-4-8-21/h2-10,22,24H,11-20H2,1H3,(H,27,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.4516 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.585 g/mol  logS: -4.00631  SlogP: 4.2208  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0842018  Sterimol/B1: 2.52083  Sterimol/B2: 3.92028  Sterimol/B3: 7.27551
  Sterimol/B4: 7.38545  Sterimol/L: 18.6881 
 
 Surface and Volume Properties
  Accessible surface: 758.195  Positive charged surface: 564.843  Negative charged surface: 193.352  Volume: 438.125
  Hydrophobic surface: 706.147  Hydrophilic surface: 52.048
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02616053
PEAKDALE-ZINC04261629