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PUBCHEM-ZINC03870443

 MMsINC code: MMs03079602
Type: Neutral
Formula: C30H46N4O2
SMILES:   O=C1NC2=C(C=C1)C(NCCCCCCCCCCCCNC1C3=C(NC(=O)C=C3)CCC1)CCC2
InChI:   InChI=1/C30H46N4O2/c35-29-19-17-23-25(13-11-15-27(23)33-29)31-21-9-7-5-3-1-2-4-6-8-10-22-32-26-14-12-16-28-24(26)18-20-30(36)34-28/h17-20,25-26,31-32H,1-16,21-22H2,(H,33,35)(H,34,36)/t25-,26+

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Potential Energy
Epot(MMFF94)=46.5193 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 494.724 g/mol  logS: -6.7078  SlogP: 5.0518  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00736156  Sterimol/B1: 2.54201  Sterimol/B2: 3.42063  Sterimol/B3: 3.49748
  Sterimol/B4: 7.18371  Sterimol/L: 30.2562 
 
 Surface and Volume Properties
  Accessible surface: 917.416  Positive charged surface: 673.687  Negative charged surface: 243.729  Volume: 521.375
  Hydrophobic surface: 752.886  Hydrophilic surface: 164.53
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs03079603
PUBCHEM-ZINC03870443