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IBS-ZINC01318763

 MMsINC code: MMs01767134
Type: Ionized
Formula: C21H27N2O2+
SMILES:   O1C(C[NH+](CC1C)CC(O)Cn1c2c(c3c1cccc3)cccc2)C
InChI:   InChI=1/C21H26N2O2/c1-15-11-22(12-16(2)25-15)13-17(24)14-23-20-9-5-3-7-18(20)19-8-4-6-10-21(19)23/h3-10,15-17,24H,11-14H2,1-2H3/p+1/t15-,16+,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.1925 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.459 g/mol  logS: -4.03233  SlogP: 2.1139  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106097  Sterimol/B1: 3.35725  Sterimol/B2: 4.49881  Sterimol/B3: 4.84341
  Sterimol/B4: 7.29738  Sterimol/L: 15.7003 
 
 Surface and Volume Properties
  Accessible surface: 620.968  Positive charged surface: 419.634  Negative charged surface: 191.422  Volume: 354.875
  Hydrophobic surface: 540.697  Hydrophilic surface: 80.271
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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MMs01767133
IBS-ZINC01318763