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CHEMBLOCK-ZINC00705435

 MMsINC code: MMs00506446
Type: Neutral
Formula: C26H29N3O2
SMILES:   O(Cc1ccccc1)c1ccc(NC(=O)CCN2CCN(CC2)c2ccccc2)cc1
InChI:   InChI=1/C26H29N3O2/c30-26(15-16-28-17-19-29(20-18-28)24-9-5-2-6-10-24)27-23-11-13-25(14-12-23)31-21-22-7-3-1-4-8-22/h1-14H,15-21H2,(H,27,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=175.466 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.537 g/mol  logS: -5.05565  SlogP: 4.6828  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0192312  Sterimol/B1: 2.63565  Sterimol/B2: 3.80002  Sterimol/B3: 4.22304
  Sterimol/B4: 4.92653  Sterimol/L: 26.6598 
 
 Surface and Volume Properties
  Accessible surface: 764.12  Positive charged surface: 500.588  Negative charged surface: 263.533  Volume: 421.375
  Hydrophobic surface: 698.629  Hydrophilic surface: 65.491
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs00506447
CHEMBLOCK-ZINC00705435