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PUBCHEM-ZINC04967298

 MMsINC code: MMs03186678
Type: Neutral
Formula: C19H25N7
SMILES:   n1c(nc2n(nnc2c1NCC1N(CCC1)CC)Cc1ccccc1)C
InChI:   InChI=1/C19H25N7/c1-3-25-11-7-10-16(25)12-20-18-17-19(22-14(2)21-18)26(24-23-17)13-15-8-5-4-6-9-15/h4-6,8-9,16H,3,7,10-13H2,1-2H3,(H,20,21,22)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.9995 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.458 g/mol  logS: -3.36342  SlogP: 2.74062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0679177  Sterimol/B1: 4.07789  Sterimol/B2: 4.12252  Sterimol/B3: 4.42108
  Sterimol/B4: 6.3563  Sterimol/L: 17.8377 
 
 Surface and Volume Properties
  Accessible surface: 659.987  Positive charged surface: 455.245  Negative charged surface: 204.742  Volume: 354.125
  Hydrophobic surface: 532.368  Hydrophilic surface: 127.619
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03186679
PUBCHEM-ZINC04967298