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COMGENEX-ZINC06677148

 MMsINC code: MMs01179593
Type: Ionized
Formula: C24H38N3O4+
SMILES:   O1CC[NH+](CC1)CCN(C(=O)C1CC1c1ccccc1)CC(NC(OC(C)(C)C)=O)C
InChI:   InChI=1/C24H37N3O4/c1-18(25-23(29)31-24(2,3)4)17-27(11-10-26-12-14-30-15-13-26)22(28)21-16-20(21)19-8-6-5-7-9-19/h5-9,18,20-21H,10-17H2,1-4H3,(H,25,29)/p+1/t18-,20+,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.8584 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.585 g/mol  logS: -3.19135  SlogP: 1.447  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.183016  Sterimol/B1: 2.34922  Sterimol/B2: 2.38319  Sterimol/B3: 7.57551
  Sterimol/B4: 11.3781  Sterimol/L: 17.6967 
 
 Surface and Volume Properties
  Accessible surface: 742.535  Positive charged surface: 558.84  Negative charged surface: 183.695  Volume: 452.875
  Hydrophobic surface: 599.486  Hydrophilic surface: 143.049
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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:


MMs01179592
COMGENEX-ZINC06677148