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ASINEX-ZINC04102762

 MMsINC code: MMs00303511
Type: Ionized
Formula: C20H30N7+
SMILES:   [NH+]1(CCC(CC1)c1[nH]c2cc(ccc2n1)C)Cc1nnnn1C(CC)(C)C
InChI:   InChI=1/C20H29N7/c1-5-20(3,4)27-18(23-24-25-27)13-26-10-8-15(9-11-26)19-21-16-7-6-14(2)12-17(16)22-19/h6-7,12,15H,5,8-11,13H2,1-4H3,(H,21,22)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.4505 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.509 g/mol  logS: -3.0735  SlogP: 2.54332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0562765  Sterimol/B1: 2.13692  Sterimol/B2: 3.57868  Sterimol/B3: 4.99527
  Sterimol/B4: 7.29823  Sterimol/L: 18.9416 
 
 Surface and Volume Properties
  Accessible surface: 662.046  Positive charged surface: 433.884  Negative charged surface: 193.549  Volume: 381
  Hydrophobic surface: 530.643  Hydrophilic surface: 131.403
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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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Parent related molecule:


MMs00303509
ASINEX-ZINC04102762