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PUBCHEM-ZINC02019376

 MMsINC code: MMs02855000
Type: Ionized
Formula: C21H32N3O3+
SMILES:   Oc1cc(NC(=O)C[NH2+]C2CCCCC2)ccc1C(=O)NC1CCCCC1
InChI:   InChI=1/C21H31N3O3/c25-19-13-17(23-20(26)14-22-15-7-3-1-4-8-15)11-12-18(19)21(27)24-16-9-5-2-6-10-16/h11-13,15-16,22,25H,1-10,14H2,(H,23,26)(H,24,27)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.1207 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.505 g/mol  logS: -4.05598  SlogP: 2.2893  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0157482  Sterimol/B1: 2.5289  Sterimol/B2: 3.0403  Sterimol/B3: 3.47457
  Sterimol/B4: 5.73943  Sterimol/L: 23.5532 
 
 Surface and Volume Properties
  Accessible surface: 696.194  Positive charged surface: 526.743  Negative charged surface: 169.452  Volume: 382.375
  Hydrophobic surface: 567.227  Hydrophilic surface: 128.967
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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:


MMs02854999
PUBCHEM-ZINC02019376