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NCID-ZINC01621068

 MMsINC code: MMs02269021
Type: Neutral
Formula: C24H31NO
SMILES:   OC(CN(CCCC)CCCC)c1cc2c(c3c(cc2)cccc3)cc1
InChI:   InChI=1/C24H31NO/c1-3-5-15-25(16-6-4-2)18-24(26)21-13-14-23-20(17-21)12-11-19-9-7-8-10-22(19)23/h7-14,17,24,26H,3-6,15-16,18H2,1-2H3/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.5469 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.518 g/mol  logS: -6.89795  SlogP: 6.0241  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0433265  Sterimol/B1: 2.14835  Sterimol/B2: 3.09766  Sterimol/B3: 4.46195
  Sterimol/B4: 10.5804  Sterimol/L: 18.8735 
 
 Surface and Volume Properties
  Accessible surface: 686.487  Positive charged surface: 441.269  Negative charged surface: 223.789  Volume: 380.75
  Hydrophobic surface: 605.172  Hydrophilic surface: 81.315
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02269022
NCID-ZINC01621068