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CHEMDIV-ZINC03657823

 MMsINC code: MMs00915398
Type: Ionized
Formula: C25H34N3O3+
SMILES:   O(C)c1ccc(cc1)C1N(C)C(=O)c2c(cccc2)C1C(=O)NCCC[NH+](CC)CC
InChI:   InChI=1/C25H33N3O3/c1-5-28(6-2)17-9-16-26-24(29)22-20-10-7-8-11-21(20)25(30)27(3)23(22)18-12-14-19(31-4)15-13-18/h7-8,10-15,22-23H,5-6,9,16-17H2,1-4H3,(H,26,29)/p+1/t22-,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.8471 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.565 g/mol  logS: -4.20399  SlogP: 2.1322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127401  Sterimol/B1: 3.75073  Sterimol/B2: 4.75789  Sterimol/B3: 6.59456
  Sterimol/B4: 6.66189  Sterimol/L: 19.8052 
 
 Surface and Volume Properties
  Accessible surface: 770.386  Positive charged surface: 567.326  Negative charged surface: 203.06  Volume: 443.625
  Hydrophobic surface: 640.37  Hydrophilic surface: 130.016
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs00915397
CHEMDIV-ZINC03657823