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CHEMDIV-ZINC01295610

 MMsINC code: MMs00865175
Type: Ionized
Formula: C21H30N3O2+
SMILES:   O=C1N(CCc2c1n(c1c2cccc1)CC(O)C[NH+]1CCCCCC1)C
InChI:   InChI=1/C21H29N3O2/c1-22-13-10-18-17-8-4-5-9-19(17)24(20(18)21(22)26)15-16(25)14-23-11-6-2-3-7-12-23/h4-5,8-9,16,25H,2-3,6-7,10-15H2,1H3/p+1/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.3361 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.49 g/mol  logS: -2.5726  SlogP: 1.35557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0887094  Sterimol/B1: 2.07898  Sterimol/B2: 3.61673  Sterimol/B3: 4.13643
  Sterimol/B4: 10.6297  Sterimol/L: 15.4375 
 
 Surface and Volume Properties
  Accessible surface: 626.017  Positive charged surface: 497.301  Negative charged surface: 123.122  Volume: 367
  Hydrophobic surface: 569.641  Hydrophilic surface: 56.376
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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: 1
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Parent related molecule:


MMs00865174
CHEMDIV-ZINC01295610