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CHEMDIV-ZINC03044997

 MMsINC code: MMs00907464
Type: Ionized
Formula: C25H30N3O2+
SMILES:   O(CC)c1ccc(cc1)-c1nc2c(cccc2)c(c1)C(=O)NCC1[NH+](CCC1)CC
InChI:   InChI=1/C25H29N3O2/c1-3-28-15-7-8-19(28)17-26-25(29)22-16-24(27-23-10-6-5-9-21(22)23)18-11-13-20(14-12-18)30-4-2/h5-6,9-14,16,19H,3-4,7-8,15,17H2,1-2H3,(H,26,29)/p+1/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.1903 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.534 g/mol  logS: -5.64541  SlogP: 3.0975  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0525598  Sterimol/B1: 2.26404  Sterimol/B2: 3.66839  Sterimol/B3: 6.03458
  Sterimol/B4: 11.5552  Sterimol/L: 18.7863 
 
 Surface and Volume Properties
  Accessible surface: 750.593  Positive charged surface: 511.299  Negative charged surface: 228.856  Volume: 419
  Hydrophobic surface: 633.937  Hydrophilic surface: 116.656
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs00907463
CHEMDIV-ZINC03044997