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CHEMDIV-ZINC06821523

 MMsINC code: MMs01044071
Type: Neutral
Formula: C20H27N6+
SMILES:   [NH+]1(CCC(NC=2n3nc(nc3N=C(C=2)C)CC)CC1)Cc1ccccc1
InChI:   InChI=1/C20H26N6/c1-3-18-23-20-21-15(2)13-19(26(20)24-18)22-17-9-11-25(12-10-17)14-16-7-5-4-6-8-16/h4-8,13,17,22H,3,9-12,14H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.1043 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.478 g/mol  logS: -3.87308  SlogP: 1.84837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0966064  Sterimol/B1: 2.42692  Sterimol/B2: 3.29841  Sterimol/B3: 5.59003
  Sterimol/B4: 9.61574  Sterimol/L: 17.2143 
 
 Surface and Volume Properties
  Accessible surface: 669.608  Positive charged surface: 478.934  Negative charged surface: 190.674  Volume: 367
  Hydrophobic surface: 545.193  Hydrophilic surface: 124.415
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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


MMs01044072
CHEMDIV-ZINC06821523