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NCID-ZINC01700407

 MMsINC code: MMs02330164
Type: Neutral
Formula: C27H34N2O
SMILES:   O(Cc1ccccc1)c1ccc(cc1)C(NCCN(CC)CC)Cc1ccccc1
InChI:   InChI=1/C27H34N2O/c1-3-29(4-2)20-19-28-27(21-23-11-7-5-8-12-23)25-15-17-26(18-16-25)30-22-24-13-9-6-10-14-24/h5-18,27-28H,3-4,19-22H2,1-2H3/t27-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.703 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.582 g/mol  logS: -5.32534  SlogP: 5.84267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0658308  Sterimol/B1: 2.70882  Sterimol/B2: 4.35129  Sterimol/B3: 5.14431
  Sterimol/B4: 8.11858  Sterimol/L: 19.8508 
 
 Surface and Volume Properties
  Accessible surface: 767.006  Positive charged surface: 499.796  Negative charged surface: 267.21  Volume: 439.375
  Hydrophobic surface: 706.138  Hydrophilic surface: 60.868
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02330165
NCID-ZINC01700407