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TIMTEC-ZINC00040824

 MMsINC code: MMs03944898
Type: Ionized
Formula: C10H18N3+
SMILES:   [NH+]1(CCN(CC1)C)Cc1[nH]ccc1
InChI:   InChI=1/C10H17N3/c1-12-5-7-13(8-6-12)9-10-3-2-4-11-10/h2-4,11H,5-9H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.5662 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.275 g/mol  logS: 0.12519  SlogP: -0.3886  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125502  Sterimol/B1: 2.80287  Sterimol/B2: 3.42255  Sterimol/B3: 3.47379
  Sterimol/B4: 4.86413  Sterimol/L: 12.877 
 
 Surface and Volume Properties
  Accessible surface: 410.88  Positive charged surface: 337.757  Negative charged surface: 73.1234  Volume: 199.375
  Hydrophobic surface: 334.399  Hydrophilic surface: 76.481
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs03944897
TIMTEC-ZINC00040824