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ANALYTICONDISCOVERY-ZINC04260196

MMsINC code: MMs00034300

Type: Neutral
Formula: C15H19N3O3
SMILES:   O(C)c1ccc(cc1)CC1NC(=O)C2N(CCNC2)C1=O
InChI:   InChI=1/C15H19N3O3/c1-21-11-4-2-10(3-5-11)8-12-15(20)18-7-6-16-9-13(18)14(19)17-12/h2-5,12-13,16H,6-9H2,1H3,(H,17,19)/t12-,13+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=133.534 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.335 g/mol  logS: -1.77406  SlogP: -0.46353  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0504553  Sterimol/B1: 3.21074  Sterimol/B2: 3.42324  Sterimol/B3: 4.0505
  Sterimol/B4: 4.50113  Sterimol/L: 16.6006 
 
 Surface and Volume Properties
  Accessible surface: 504.474  Positive charged surface: 361.652  Negative charged surface: 142.823  Volume: 273.125
  Hydrophobic surface: 375.922  Hydrophilic surface: 128.552
 
 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.