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PUBCHEM-ZINC05421925

 MMsINC code: MMs03264532
Type: Neutral
Formula: C25H32N2O
SMILES:   OC1(C2CCCC1CCC2N1CCN(CC1)c1ccccc1)c1ccccc1
InChI:   InChI=1/C25H32N2O/c28-25(20-8-3-1-4-9-20)21-10-7-13-23(25)24(15-14-21)27-18-16-26(17-19-27)22-11-5-2-6-12-22/h1-6,8-9,11-12,21,23-24,28H,7,10,13-19H2/t21-,23+,24+,25+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=190.684 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.544 g/mol  logS: -4.69702  SlogP: 4.5866  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0746482  Sterimol/B1: 2.83657  Sterimol/B2: 4.21513  Sterimol/B3: 4.2445
  Sterimol/B4: 7.90771  Sterimol/L: 18.5273 
 
 Surface and Volume Properties
  Accessible surface: 620.091  Positive charged surface: 428.041  Negative charged surface: 192.05  Volume: 386.125
  Hydrophobic surface: 576.139  Hydrophilic surface: 43.952
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs03264533
PUBCHEM-ZINC05421925