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CHEMDIV-ZINC06807050

 MMsINC code: MMs01034523
Type: Ionized
Formula: C24H32N5O+
SMILES:   O=C(NCCC[NH+]1C(CCCC1C)C)c1cnn(c1-n1cccc1)-c1ccccc1
InChI:   InChI=1/C24H31N5O/c1-19-10-8-11-20(2)28(19)17-9-14-25-23(30)22-18-26-29(21-12-4-3-5-13-21)24(22)27-15-6-7-16-27/h3-7,12-13,15-16,18-20H,8-11,14,17H2,1-2H3,(H,25,30)/p+1/t19-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.0594 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.554 g/mol  logS: -3.64111  SlogP: 2.6287  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0508916  Sterimol/B1: 3.58466  Sterimol/B2: 3.74463  Sterimol/B3: 4.77482
  Sterimol/B4: 7.03485  Sterimol/L: 20.3258 
 
 Surface and Volume Properties
  Accessible surface: 729.355  Positive charged surface: 491.844  Negative charged surface: 237.511  Volume: 424.625
  Hydrophobic surface: 613.366  Hydrophilic surface: 115.989
 
 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:


MMs01034522
CHEMDIV-ZINC06807050