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CHEMDIV-ZINC05152019

 MMsINC code: MMs00993154
Type: Ionized
Formula: C26H36N5O+
SMILES:   O=C(NCCC[NH+]1CCCC1)CCc1c(c2c(nc1C)n(nc2C)-c1ccc(cc1)C)C
InChI:   InChI=1/C26H35N5O/c1-18-8-10-22(11-9-18)31-26-25(21(4)29-31)19(2)23(20(3)28-26)12-13-24(32)27-14-7-17-30-15-5-6-16-30/h8-11H,5-7,12-17H2,1-4H3,(H,27,32)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.8332 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 434.608 g/mol  logS: -5.65618  SlogP: 2.77175  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0526882  Sterimol/B1: 2.20763  Sterimol/B2: 3.23167  Sterimol/B3: 6.01073
  Sterimol/B4: 9.26525  Sterimol/L: 24.617 
 
 Surface and Volume Properties
  Accessible surface: 811.269  Positive charged surface: 574.779  Negative charged surface: 230.802  Volume: 455.625
  Hydrophobic surface: 722.396  Hydrophilic surface: 88.873
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs00993153
CHEMDIV-ZINC05152019