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MMsINC code: MMs00499186

Type: Ionized
Formula: C₁₆H₂₂N₃O+

SMILES:

O=C(NC1CC[NH+](CC1)C)c1c2c(n(c1)C)cccc2

InChI:

InChI=1/C16H21N3O/c1-18-9-7-12(8-10-18)17-16(20)14-11-19(2)15-6-4-3-5-13(14)15/h3-6,11-12H,7-10H2,1-2H3,(H,17,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.199 kcal/mol

Physical Properties
Molecular Weight: 272.372 g/mol	logS: -2.1408	SlogP: 0.9444	Reactive groups: 0

Topological Properties
Globularity: 0.0369227	Sterimol/B1: 2.32129	Sterimol/B2: 2.83943	Sterimol/B3: 3.6574
Sterimol/B4: 7.69821	Sterimol/L: 16.5296

Surface and Volume Properties
Accessible surface: 532.024	Positive charged surface: 403.806	Negative charged surface: 122.817	Volume: 282.25
Hydrophobic surface: 438.523	Hydrophilic surface: 93.501

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:

MMs00499185
CHEMBLOCK-ZINC00109836