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PUBCHEM-ZINC03870445

 MMsINC code: MMs03079604
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-/m0/s1

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Potential Energy
Epot(MMFF94)=40.2952 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: 0.0167709  Sterimol/B1: 3.03953  Sterimol/B2: 3.05348  Sterimol/B3: 4.72859
  Sterimol/B4: 5.91967  Sterimol/L: 30.2804 
 
 Surface and Volume Properties
  Accessible surface: 925.024  Positive charged surface: 683.193  Negative charged surface: 241.832  Volume: 522.375
  Hydrophobic surface: 754.872  Hydrophilic surface: 170.152
 
 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


MMs03079605
PUBCHEM-ZINC03870445