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MMsINC code: MMs02194820

Type: Neutral
Formula: C₁₂H₂₀N₃O+

SMILES:

O\N=C\c1cc[n+](cc1)CCN(CC)CC

InChI:

InChI=1/C12H19N3O/c1-3-14(4-2)9-10-15-7-5-12(6-8-15)11-13-16/h5-8,11H,3-4,9-10H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.0419 kcal/mol

Physical Properties
Molecular Weight: 222.312 g/mol	logS: -0.37	SlogP: 1.3904	Reactive groups: 0

Topological Properties
Globularity: 0.0604837	Sterimol/B1: 2.12232	Sterimol/B2: 2.90606	Sterimol/B3: 3.79629
Sterimol/B4: 6.35895	Sterimol/L: 15.6605

Surface and Volume Properties
Accessible surface: 489.712	Positive charged surface: 370.844	Negative charged surface: 118.868	Volume: 238
Hydrophobic surface: 314.642	Hydrophilic surface: 175.07

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

MMs02194821
NANOSIN-ZINC01505294