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NCID-ZINC05202640

 MMsINC code: MMs02448181
Type: Ionized
Formula: C27H45N3O+2
SMILES:   O=C(NCC(C(CC)C)(CCC[NH+](C)C)c1c2c(ccc1)cccc2)C[NH+](CC)CC
InChI:   InChI=1/C27H43N3O/c1-7-22(4)27(18-13-19-29(5)6,21-28-26(31)20-30(8-2)9-3)25-17-12-15-23-14-10-11-16-24(23)25/h10-12,14-17,22H,7-9,13,18-21H2,1-6H3,(H,28,31)/p+2/t22-,27-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.701 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.677 g/mol  logS: -5.89731  SlogP: 2.0893  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140447  Sterimol/B1: 2.47373  Sterimol/B2: 3.41067  Sterimol/B3: 6.16931
  Sterimol/B4: 10.7036  Sterimol/L: 18.5778 
 
 Surface and Volume Properties
  Accessible surface: 782.167  Positive charged surface: 585.805  Negative charged surface: 190.954  Volume: 486.625
  Hydrophobic surface: 608.768  Hydrophilic surface: 173.399
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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:


MMs02448180
NCID-ZINC05202640