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PUBCHEM-ZINC05422415

 MMsINC code: MMs03264770
Type: Neutral
Formula: C15H21N3O2
SMILES:   O(C(=O)NCC)c1cc2c(N(C3NCCC23C)C)cc1
InChI:   InChI=1/C15H21N3O2/c1-4-16-14(19)20-10-5-6-12-11(9-10)15(2)7-8-17-13(15)18(12)3/h5-6,9,13,17H,4,7-8H2,1-3H3,(H,16,19)/t13-,15+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.8942 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.352 g/mol  logS: -2.08536  SlogP: 1.8218  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0907283  Sterimol/B1: 3.91526  Sterimol/B2: 3.96411  Sterimol/B3: 4.08682
  Sterimol/B4: 5.00125  Sterimol/L: 15.2988 
 
 Surface and Volume Properties
  Accessible surface: 516.4  Positive charged surface: 393.044  Negative charged surface: 123.356  Volume: 274.125
  Hydrophobic surface: 388.277  Hydrophilic surface: 128.123
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.