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IBS-ZINC06624404

 MMsINC code: MMs01958470
Type: Neutral
Formula: C23H32N2O
SMILES:   O(CCCN1CCCCC1c1cccnc1)c1cc(ccc1C)C(C)C
InChI:   InChI=1/C23H32N2O/c1-18(2)20-11-10-19(3)23(16-20)26-15-7-14-25-13-5-4-9-22(25)21-8-6-12-24-17-21/h6,8,10-12,16-18,22H,4-5,7,9,13-15H2,1-3H3/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.347 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.522 g/mol  logS: -4.46366  SlogP: 5.60502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0819184  Sterimol/B1: 2.22597  Sterimol/B2: 2.76173  Sterimol/B3: 5.80073
  Sterimol/B4: 9.8701  Sterimol/L: 16.5741 
 
 Surface and Volume Properties
  Accessible surface: 684.604  Positive charged surface: 509.811  Negative charged surface: 174.794  Volume: 383
  Hydrophobic surface: 628.211  Hydrophilic surface: 56.393
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1
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Ions/Tautomers related molecules


MMs01958471
IBS-ZINC06624404