MMsINC Database Search


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MMsINC code: MMs00334231

Type: Ionized
Formula: C₁₇H₂₂ClN₂O₂+

SMILES:

Clc1cc(cc(OCC)c1OCC)C[NH2+]Cc1cccnc1

InChI:

InChI=1/C17H21ClN2O2/c1-3-21-16-9-14(8-15(18)17(16)22-4-2)12-20-11-13-6-5-7-19-10-13/h5-10,20H,3-4,11-12H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.4371 kcal/mol

Physical Properties
Molecular Weight: 321.828 g/mol	logS: -3.10022	SlogP: 3.3288	Reactive groups: 0

Topological Properties
Globularity: 0.0734014	Sterimol/B1: 2.52214	Sterimol/B2: 3.71511	Sterimol/B3: 4.16168
Sterimol/B4: 9.30167	Sterimol/L: 17.178

Surface and Volume Properties
Accessible surface: 618.243	Positive charged surface: 428.367	Negative charged surface: 189.876	Volume: 318
Hydrophobic surface: 515.965	Hydrophilic surface: 102.278

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Parent related molecule:

MMs00334230
ASINEX-ZINC04413461