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ASINEX-ZINC04510825

 MMsINC code: MMs00345702
Type: Ionized
Formula: C21H27N4+
SMILES:   [NH+]1(CCN(CC1)C)CCCNc1c2c(ncc1)cc1c(c2)cccc1
InChI:   InChI=1/C21H26N4/c1-24-11-13-25(14-12-24)10-4-8-22-20-7-9-23-21-16-18-6-3-2-5-17(18)15-19(20)21/h2-3,5-7,9,15-16H,4,8,10-14H2,1H3,(H,22,23)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.5319 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.475 g/mol  logS: -3.76976  SlogP: 2.0203  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0218481  Sterimol/B1: 3.27175  Sterimol/B2: 3.28753  Sterimol/B3: 4.14901
  Sterimol/B4: 7.92952  Sterimol/L: 19.5701 
 
 Surface and Volume Properties
  Accessible surface: 640.023  Positive charged surface: 490.757  Negative charged surface: 133.673  Volume: 354.75
  Hydrophobic surface: 581.966  Hydrophilic surface: 58.057
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs00345700
ASINEX-ZINC04510825