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CHEMDIV-ZINC04938958

 MMsINC code: MMs00971638
Type: Ionized
Formula: C23H31N4O2+
SMILES:   O=C1N(c2c(-c3n(C)c(cc13)C(=O)NCC[NH+](C)C1CCCCC1)cccc2)C
InChI:   InChI=1/C23H30N4O2/c1-25(16-9-5-4-6-10-16)14-13-24-22(28)20-15-18-21(26(20)2)17-11-7-8-12-19(17)27(3)23(18)29/h7-8,11-12,15-16H,4-6,9-10,13-14H2,1-3H3,(H,24,28)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.2352 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.527 g/mol  logS: -3.97948  SlogP: 2.2185  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0230986  Sterimol/B1: 3.05989  Sterimol/B2: 3.45218  Sterimol/B3: 4.14233
  Sterimol/B4: 7.18174  Sterimol/L: 19.7741 
 
 Surface and Volume Properties
  Accessible surface: 684.374  Positive charged surface: 514.393  Negative charged surface: 169.981  Volume: 405.125
  Hydrophobic surface: 568.276  Hydrophilic surface: 116.098
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs00971637
CHEMDIV-ZINC04938958