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NCID-ZINC06010190

MMsINC code: MMs02516929

Type: Ionized
Formula: C28H41N3O3+2
SMILES:   O(C)c1cc(ccc1)C([NH+]1CC([NH+](CC1C)CC=C)C)c1ccc(cc1)C(=O)N(
CCO)CC
InChI:   InChI=1/C28H39N3O3/c1-6-15-30-19-22(4)31(20-21(30)3)27(25-9-8-10-26(18-25)34-5)23-11-13-24(14-12-23)28(33)29(7-2)16-17-32/h6,8-14,18,21-22,27,32H,1,7,15-17,19-20H2,2-5H3/p+2/t21-,22+,27-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=149.151 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 467.654 g/mol  logS: -4.38802  SlogP: 1.0809  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123038  Sterimol/B1: 4.10993  Sterimol/B2: 5.03068  Sterimol/B3: 5.63531
  Sterimol/B4: 10.4157  Sterimol/L: 17.6983 
 
 Surface and Volume Properties
  Accessible surface: 812.94  Positive charged surface: 584.993  Negative charged surface: 227.947  Volume: 497.875
  Hydrophobic surface: 640.118  Hydrophilic surface: 172.822
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0

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Parent related molecule:


MMs02516928
NCID-ZINC06010190