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CHEMDIV-ZINC05460433

 MMsINC code: MMs00996202
Type: Neutral
Formula: C19H25N5O5
SMILES:   O(CC(O)Cn1c2c(nc1NCCCO)N(C)C(=O)NC2=O)c1cc(ccc1)C
InChI:   InChI=1/C19H25N5O5/c1-12-5-3-6-14(9-12)29-11-13(26)10-24-15-16(21-18(24)20-7-4-8-25)23(2)19(28)22-17(15)27/h3,5-6,9,13,25-26H,4,7-8,10-11H2,1-2H3,(H,20,21)(H,22,27,28)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.0175 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.439 g/mol  logS: -3.30785  SlogP: 0.99172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0635382  Sterimol/B1: 2.40954  Sterimol/B2: 5.90211  Sterimol/B3: 7.26202
  Sterimol/B4: 7.64649  Sterimol/L: 17.6502 
 
 Surface and Volume Properties
  Accessible surface: 702.286  Positive charged surface: 498.638  Negative charged surface: 203.648  Volume: 371.125
  Hydrophobic surface: 472.329  Hydrophilic surface: 229.957
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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: 1
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Ions/Tautomers related molecules: no related molecules available.