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PUBCHEM-ZINC06158406

 MMsINC code: MMs03569491
Type: Neutral
Formula: C24H38N2O5
SMILES:   O(CC1N(CCC1)C(=O)C(CC=C)CC(=O)NC1(CCCC1)CO)C(=O)CCCC=C
InChI:   InChI=1/C24H38N2O5/c1-3-5-6-12-22(29)31-17-20-11-9-15-26(20)23(30)19(10-4-2)16-21(28)25-24(18-27)13-7-8-14-24/h3-4,19-20,27H,1-2,5-18H2,(H,25,28)/t19-,20+/m0/s1

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Potential Energy
Epot(MMFF94)=79.1084 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 434.577 g/mol  logS: -3.58926  SlogP: 2.8806  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.160036  Sterimol/B1: 2.38004  Sterimol/B2: 4.32907  Sterimol/B3: 7.11866
  Sterimol/B4: 9.22179  Sterimol/L: 19.0933 
 
 Surface and Volume Properties
  Accessible surface: 796.566  Positive charged surface: 575.01  Negative charged surface: 221.555  Volume: 445.625
  Hydrophobic surface: 589.424  Hydrophilic surface: 207.142
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.