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ENAMINE-ZINC06948093

 MMsINC code: MMs01716509
Type: Neutral
Formula: C25H34N3O3+
SMILES:   O(CC)c1ccc(cc1)C(=O)NC(C(C)C)C(=O)N1CC[NH+](CC1c1ccccc1)C
InChI:   InChI=1/C25H33N3O3/c1-5-31-21-13-11-20(12-14-21)24(29)26-23(18(2)3)25(30)28-16-15-27(4)17-22(28)19-9-7-6-8-10-19/h6-14,18,22-23H,5,15-17H2,1-4H3,(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)=118.369 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.565 g/mol  logS: -4.49617  SlogP: 2.0334  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11277  Sterimol/B1: 4.27276  Sterimol/B2: 4.45045  Sterimol/B3: 4.91435
  Sterimol/B4: 7.84106  Sterimol/L: 18.5941 
 
 Surface and Volume Properties
  Accessible surface: 716.628  Positive charged surface: 528.763  Negative charged surface: 187.865  Volume: 445.125
  Hydrophobic surface: 572.021  Hydrophilic surface: 144.607
 
 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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Ions/Tautomers related molecules


MMs01716510
ENAMINE-ZINC06948093