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PUBCHEM-ZINC05784941

 MMsINC code: MMs03385055
Type: Neutral
Formula: C19H29N5O4
SMILES:   O=C(NCc1ccccc1)C(NC(=O)C)CCCN(CCC)C(=O)N(N=O)C
InChI:   InChI=1/C19H29N5O4/c1-4-12-24(19(27)23(3)22-28)13-8-11-17(21-15(2)25)18(26)20-14-16-9-6-5-7-10-16/h5-7,9-10,17H,4,8,11-14H2,1-3H3,(H,20,26)(H,21,25)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.509 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.472 g/mol  logS: -2.98461  SlogP: 2.2993  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0473866  Sterimol/B1: 2.23796  Sterimol/B2: 3.19719  Sterimol/B3: 3.91709
  Sterimol/B4: 11.402  Sterimol/L: 18.0663 
 
 Surface and Volume Properties
  Accessible surface: 713.615  Positive charged surface: 479.116  Negative charged surface: 234.499  Volume: 382.25
  Hydrophobic surface: 589.813  Hydrophilic surface: 123.802
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.