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CHEMDIV-ZINC06752416

 MMsINC code: MMs01015626
Type: Neutral
Formula: C18H23N5O2
SMILES:   Oc1nncc2c1n(c1c2cccc1)CCCC(=O)NCCN(C)C
InChI:   InChI=1/C18H23N5O2/c1-22(2)11-9-19-16(24)8-5-10-23-15-7-4-3-6-13(15)14-12-20-21-18(25)17(14)23/h3-4,6-7,12H,5,8-11H2,1-2H3,(H,19,24)(H,21,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.5568 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.415 g/mol  logS: -2.25361  SlogP: 2.0145  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0437075  Sterimol/B1: 2.24106  Sterimol/B2: 4.71049  Sterimol/B3: 4.8516
  Sterimol/B4: 6.48309  Sterimol/L: 18.457 
 
 Surface and Volume Properties
  Accessible surface: 620.156  Positive charged surface: 438.932  Negative charged surface: 170.863  Volume: 334.625
  Hydrophobic surface: 477.038  Hydrophilic surface: 143.118
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs01015627
CHEMDIV-ZINC06752416