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IBS-ZINC06663309

 MMsINC code: MMs01963349
Type: Ionized
Formula: C21H30N3O2+
SMILES:   O1CC[NH+](CC1)CCCN(Cc1c2c(ccc1)cccc2)C(=O)N(C)C
InChI:   InChI=1/C21H29N3O2/c1-22(2)21(25)24(12-6-11-23-13-15-26-16-14-23)17-19-9-5-8-18-7-3-4-10-20(18)19/h3-5,7-10H,6,11-17H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.4371 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.49 g/mol  logS: -3.40488  SlogP: 1.895  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.174461  Sterimol/B1: 2.49003  Sterimol/B2: 3.89581  Sterimol/B3: 4.02987
  Sterimol/B4: 11.3146  Sterimol/L: 14.401 
 
 Surface and Volume Properties
  Accessible surface: 631.697  Positive charged surface: 485.897  Negative charged surface: 138.941  Volume: 377.375
  Hydrophobic surface: 568.306  Hydrophilic surface: 63.391
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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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Parent related molecule:


MMs01963348
IBS-ZINC06663309