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CHEMDIV-ZINC04872920

 MMsINC code: MMs00959003
Type: Ionized
Formula: C24H46N3O2+
SMILES:   O=C(NC(C(CC)C)C(=O)NCCC[NH+]1CCCCC1CC)C1CCC(CC1)C
InChI:   InChI=1/C24H45N3O2/c1-5-19(4)22(26-23(28)20-13-11-18(3)12-14-20)24(29)25-15-9-17-27-16-8-7-10-21(27)6-2/h18-22H,5-17H2,1-4H3,(H,25,29)(H,26,28)/p+1/t18-,19-,20+,21+,22+/m0/s1

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Potential Energy
Epot(MMFF94)=34.5985 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.651 g/mol  logS: -4.90979  SlogP: 2.6973  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0580214  Sterimol/B1: 3.08762  Sterimol/B2: 3.15376  Sterimol/B3: 4.71677
  Sterimol/B4: 10.4158  Sterimol/L: 19.5679 
 
 Surface and Volume Properties
  Accessible surface: 787.508  Positive charged surface: 620.266  Negative charged surface: 167.242  Volume: 456.125
  Hydrophobic surface: 648.676  Hydrophilic surface: 138.832
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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: 1
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Parent related molecule:


MMs00959002
CHEMDIV-ZINC04872920