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PUBCHEM-ZINC05140464

 MMsINC code: MMs03212210
Type: Neutral
Formula: C16H21N3O2
SMILES:   O(C)c1cc2c3c(n(c2cc1)CCN(C)C)C(=O)NCC3
InChI:   InChI=1/C16H21N3O2/c1-18(2)8-9-19-14-5-4-11(21-3)10-13(14)12-6-7-17-16(20)15(12)19/h4-5,10H,6-9H2,1-3H3,(H,17,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.6104 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.363 g/mol  logS: -1.99998  SlogP: 1.76377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0725946  Sterimol/B1: 2.34415  Sterimol/B2: 3.11408  Sterimol/B3: 4.09152
  Sterimol/B4: 8.8833  Sterimol/L: 14.3672 
 
 Surface and Volume Properties
  Accessible surface: 528.815  Positive charged surface: 429.803  Negative charged surface: 93.5455  Volume: 286.875
  Hydrophobic surface: 449.333  Hydrophilic surface: 79.482
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03212211
PUBCHEM-ZINC05140464