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AURORAFEINCHEMIE-ZINC02104955

 MMsINC code: MMs00450089
Type: Ionized
Formula: C20H27N4O2+
SMILES:   O=C1N(CC(=O)N2C1Cc1c([nH]c3c1cccc3)C2C)CCC[NH+](C)C
InChI:   InChI=1/C20H26N4O2/c1-13-19-15(14-7-4-5-8-16(14)21-19)11-17-20(26)23(10-6-9-22(2)3)12-18(25)24(13)17/h4-5,7-8,13,17,21H,6,9-12H2,1-3H3/p+1/t13-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.7896 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.462 g/mol  logS: -2.66961  SlogP: 0.45447  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0493081  Sterimol/B1: 2.19064  Sterimol/B2: 2.37784  Sterimol/B3: 5.15701
  Sterimol/B4: 7.16185  Sterimol/L: 19.3273 
 
 Surface and Volume Properties
  Accessible surface: 632.591  Positive charged surface: 461.262  Negative charged surface: 165.917  Volume: 358.25
  Hydrophobic surface: 461.493  Hydrophilic surface: 171.098
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs00450088
AURORAFEINCHEMIE-ZINC02104955