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MMsINC code: MMs03769068

Type: Ionized
Formula: C₁₆H₂₁ClN₃O+

SMILES:

Clc1c2c3N(CC[NH+](CC=C(C)C)C2C)C(=O)Nc3cc1

InChI:

InChI=1/C16H20ClN3O/c1-10(2)6-7-19-8-9-20-15-13(18-16(20)21)5-4-12(17)14(15)11(19)3/h4-6,11H,7-9H2,1-3H3,(H,18,21)/p+1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.4427 kcal/mol

Physical Properties
Molecular Weight: 306.817 g/mol	logS: -3.71499	SlogP: 2.7131	Reactive groups: 0

Topological Properties
Globularity: 0.254404	Sterimol/B1: 2.48271	Sterimol/B2: 2.77005	Sterimol/B3: 6.12641
Sterimol/B4: 7.36225	Sterimol/L: 13.5787

Surface and Volume Properties
Accessible surface: 524.482	Positive charged surface: 332.629	Negative charged surface: 191.853	Volume: 296.625
Hydrophobic surface: 401.565	Hydrophilic surface: 122.917

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs03769067
PUBCHEM-ZINC06499631