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COMGENEX-ZINC04875364

 MMsINC code: MMs01165094
Type: Ionized
Formula: C25H39N2O3+
SMILES:   O(C(=O)CCC)CC(O)C[NH+](Cc1n(ccc1)Cc1ccccc1C)CCC(C)C
InChI:   InChI=1/C25H38N2O3/c1-5-9-25(29)30-19-24(28)18-26(15-13-20(2)3)17-23-12-8-14-27(23)16-22-11-7-6-10-21(22)4/h6-8,10-12,14,20,24,28H,5,9,13,15-19H2,1-4H3/p+1/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.1656 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.598 g/mol  logS: -4.45331  SlogP: 3.51282  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.173369  Sterimol/B1: 2.73154  Sterimol/B2: 6.11315  Sterimol/B3: 7.20234
  Sterimol/B4: 8.43933  Sterimol/L: 17.6582 
 
 Surface and Volume Properties
  Accessible surface: 772.038  Positive charged surface: 539.684  Negative charged surface: 232.354  Volume: 453.5
  Hydrophobic surface: 628.527  Hydrophilic surface: 143.511
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs01165093
COMGENEX-ZINC04875364