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PUBCHEM-ZINC05962769

 MMsINC code: MMs03463042
Type: Neutral
Formula: C21H40N4O4
SMILES:   O=C(NC(CC(C)C)C(=O)NC(CC(C)C)C=O)C(NC(=O)C(N)C)CC(C)C
InChI:   InChI=1/C21H40N4O4/c1-12(2)8-16(11-26)23-20(28)17(9-13(3)4)25-21(29)18(10-14(5)6)24-19(27)15(7)22/h11-18H,8-10,22H2,1-7H3,(H,23,28)(H,24,27)(H,25,29)/t15-,16-,17-,18-/m0/s1

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Potential Energy
Epot(MMFF94)=117.699 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.575 g/mol  logS: -4.83763  SlogP: 1.1252  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.120463  Sterimol/B1: 2.4182  Sterimol/B2: 4.47616  Sterimol/B3: 6.96269
  Sterimol/B4: 7.34929  Sterimol/L: 18.0581 
 
 Surface and Volume Properties
  Accessible surface: 752.222  Positive charged surface: 538.759  Negative charged surface: 213.462  Volume: 427.25
  Hydrophobic surface: 455.319  Hydrophilic surface: 296.903
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs03463043
PUBCHEM-ZINC05962769