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PUBCHEM-ZINC05700259

 MMsINC code: MMs03352911
Type: Neutral
Formula: C23H30N2O2
SMILES:   O(C(=O)CN1C2CCCc3c2n(CC1)c1c3cc(cc1)C1CCCCC1)C
InChI:   InChI=1/C23H30N2O2/c1-27-22(26)15-24-12-13-25-20-11-10-17(16-6-3-2-4-7-16)14-19(20)18-8-5-9-21(24)23(18)25/h10-11,14,16,21H,2-9,12-13,15H2,1H3/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.6369 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.505 g/mol  logS: -5.68556  SlogP: 4.91687  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0436482  Sterimol/B1: 2.4912  Sterimol/B2: 3.05023  Sterimol/B3: 4.37099
  Sterimol/B4: 7.50694  Sterimol/L: 20.4412 
 
 Surface and Volume Properties
  Accessible surface: 643.734  Positive charged surface: 514.6  Negative charged surface: 122.575  Volume: 374.5
  Hydrophobic surface: 604.704  Hydrophilic surface: 39.03
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs03352912
PUBCHEM-ZINC05700259