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CHEMBRIDGE-ZINC04744432

 MMsINC code: MMs00782397
Type: Neutral
Formula: C24H35N3
SMILES:   N1(CCN(CC1)Cc1ccccc1)C1CCN(CC1)CC1C2CC(C1)C=C2
InChI:   InChI=1/C24H35N3/c1-2-4-20(5-3-1)18-26-12-14-27(15-13-26)24-8-10-25(11-9-24)19-23-17-21-6-7-22(23)16-21/h1-7,21-24H,8-19H2/t21-,22+,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.802 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.565 g/mol  logS: -3.17656  SlogP: 3.7472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0471413  Sterimol/B1: 2.80462  Sterimol/B2: 2.88552  Sterimol/B3: 4.65656
  Sterimol/B4: 6.30202  Sterimol/L: 19.9902 
 
 Surface and Volume Properties
  Accessible surface: 672.706  Positive charged surface: 533.362  Negative charged surface: 139.343  Volume: 395.125
  Hydrophobic surface: 637.227  Hydrophilic surface: 35.479
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs00782398
CHEMBRIDGE-ZINC04744432