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CHEMBRIDGE-ZINC02735246

 MMsINC code: MMs00714311
Type: Neutral
Formula: C24H30N2O
SMILES:   O=C(N1CCN(CC1)C1CC(CCC1)C)c1ccc(cc1)-c1ccccc1
InChI:   InChI=1/C24H30N2O/c1-19-6-5-9-23(18-19)25-14-16-26(17-15-25)24(27)22-12-10-21(11-13-22)20-7-3-2-4-8-20/h2-4,7-8,10-13,19,23H,5-6,9,14-18H2,1H3/t19-,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.838 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.517 g/mol  logS: -5.88449  SlogP: 4.6901  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0749572  Sterimol/B1: 2.14784  Sterimol/B2: 2.81163  Sterimol/B3: 5.31718
  Sterimol/B4: 8.51955  Sterimol/L: 18.4263 
 
 Surface and Volume Properties
  Accessible surface: 652.617  Positive charged surface: 431.924  Negative charged surface: 209.419  Volume: 379.5
  Hydrophobic surface: 596.623  Hydrophilic surface: 55.994
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00714312
CHEMBRIDGE-ZINC02735246