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NCID-ZINC05648210

 MMsINC code: MMs02482809
Type: Neutral
Formula: C19H29N5O6
SMILES:   O1C(C(=O)NCCNC(=O)NC2CCCCC2)C(O)CC1N1C=C(C)C(=O)NC1=O
InChI:   InChI=1/C19H29N5O6/c1-11-10-24(19(29)23-16(11)26)14-9-13(25)15(30-14)17(27)20-7-8-21-18(28)22-12-5-3-2-4-6-12/h10,12-15,25H,2-9H2,1H3,(H,20,27)(H2,21,22,28)(H,23,26,29)/t13-,14-,15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=2.80028 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.47 g/mol  logS: -2.15295  SlogP: -0.334  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0233362  Sterimol/B1: 2.18597  Sterimol/B2: 3.32282  Sterimol/B3: 3.88575
  Sterimol/B4: 6.09232  Sterimol/L: 24.1661 
 
 Surface and Volume Properties
  Accessible surface: 730.404  Positive charged surface: 528.701  Negative charged surface: 201.702  Volume: 385.875
  Hydrophobic surface: 465.248  Hydrophilic surface: 265.156
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.