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CHEMDIV-ZINC06919977

 MMsINC code: MMs01063022
Type: Ionized
Formula: C20H33N4O2+
SMILES:   O=C1Nc2cc(ccc2NC1CC(C)C)C(=O)NCC[NH+](CCCC)C
InChI:   InChI=1/C20H32N4O2/c1-5-6-10-24(4)11-9-21-19(25)15-7-8-16-17(13-15)23-20(26)18(22-16)12-14(2)3/h7-8,13-14,18,22H,5-6,9-12H2,1-4H3,(H,21,25)(H,23,26)/p+1/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.4914 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.51 g/mol  logS: -4.15552  SlogP: 1.5099  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0327323  Sterimol/B1: 2.44346  Sterimol/B2: 2.97253  Sterimol/B3: 4.57979
  Sterimol/B4: 5.82922  Sterimol/L: 22.4357 
 
 Surface and Volume Properties
  Accessible surface: 705.816  Positive charged surface: 531.959  Negative charged surface: 173.856  Volume: 385
  Hydrophobic surface: 489.677  Hydrophilic surface: 216.139
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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:


MMs01063021
CHEMDIV-ZINC06919977