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PUBCHEM-ZINC06436998

 MMsINC code: MMs03727330
Type: Neutral
Formula: C18H19BrN4O
SMILES:   Brc1c2nc3c(cccc3C(=O)NCCN(C)C)c(N)c2ccc1
InChI:   InChI=1/C18H19BrN4O/c1-23(2)10-9-21-18(24)13-7-3-5-11-15(20)12-6-4-8-14(19)17(12)22-16(11)13/h3-8H,9-10H2,1-2H3,(H2,20,22)(H,21,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.099 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.281 g/mol  logS: -4.67539  SlogP: 3.0241  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0147595  Sterimol/B1: 2.42256  Sterimol/B2: 3.79676  Sterimol/B3: 5.7149
  Sterimol/B4: 6.10176  Sterimol/L: 17.5151 
 
 Surface and Volume Properties
  Accessible surface: 599.696  Positive charged surface: 379.06  Negative charged surface: 208.706  Volume: 331.875
  Hydrophobic surface: 507.063  Hydrophilic surface: 92.633
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03727331
PUBCHEM-ZINC06436998