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CHEMDIV-ZINC06803394

 MMsINC code: MMs01030547
Type: Neutral
Formula: C21H33N3O2
SMILES:   OC(=O)c1n(c2c(cccc2)c1CNCCN(CC(C)C)CC(C)C)C
InChI:   InChI=1/C21H33N3O2/c1-15(2)13-24(14-16(3)4)11-10-22-12-18-17-8-6-7-9-19(17)23(5)20(18)21(25)26/h6-9,15-16,22H,10-14H2,1-5H3,(H,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.9081 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.514 g/mol  logS: -2.791  SlogP: 4.2057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0938345  Sterimol/B1: 3.05407  Sterimol/B2: 3.69493  Sterimol/B3: 4.91553
  Sterimol/B4: 7.81049  Sterimol/L: 16.0276 
 
 Surface and Volume Properties
  Accessible surface: 685.571  Positive charged surface: 484.487  Negative charged surface: 195.413  Volume: 385.125
  Hydrophobic surface: 511.84  Hydrophilic surface: 173.731
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs01030548
CHEMDIV-ZINC06803394