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NCID-ZINC01686981

 MMsINC code: MMs02319760
Type: Ionized
Formula: C25H34N3O+
SMILES:   O(C)c1cc2c(nc(cc2NC(CCC[NH+](CC)CC)C)-c2ccccc2)cc1
InChI:   InChI=1/C25H33N3O/c1-5-28(6-2)16-10-11-19(3)26-25-18-24(20-12-8-7-9-13-20)27-23-15-14-21(29-4)17-22(23)25/h7-9,12-15,17-19H,5-6,10-11,16H2,1-4H3,(H,26,27)/p+1/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.9898 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.567 g/mol  logS: -5.47411  SlogP: 4.4157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.228793  Sterimol/B1: 2.08527  Sterimol/B2: 3.25236  Sterimol/B3: 9.03515
  Sterimol/B4: 10.239  Sterimol/L: 17.03 
 
 Surface and Volume Properties
  Accessible surface: 750.702  Positive charged surface: 533.959  Negative charged surface: 206.889  Volume: 430.75
  Hydrophobic surface: 642.145  Hydrophilic surface: 108.557
 
 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:


MMs02319759
NCID-ZINC01686981