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PUBCHEM-ZINC05811115

 MMsINC code: MMs03394513
Type: Neutral
Formula: C24H35N3O
SMILES:   O(C)c1ccccc1N1CCN(CC1)C1CCN(CC1)CC1C2CC(C1)C=C2
InChI:   InChI=1/C24H35N3O/c1-28-24-5-3-2-4-23(24)27-14-12-26(13-15-27)22-8-10-25(11-9-22)18-21-17-19-6-7-20(21)16-19/h2-7,19-22H,8-18H2,1H3/t19-,20+,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=176.987 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.564 g/mol  logS: -3.2829  SlogP: 3.4938  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0515573  Sterimol/B1: 2.54393  Sterimol/B2: 3.34263  Sterimol/B3: 4.4696
  Sterimol/B4: 7.32147  Sterimol/L: 20.0013 
 
 Surface and Volume Properties
  Accessible surface: 688.421  Positive charged surface: 562.384  Negative charged surface: 126.037  Volume: 403.375
  Hydrophobic surface: 639.736  Hydrophilic surface: 48.685
 
 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


MMs03394514
PUBCHEM-ZINC05811115