MMsINC Database Search


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MMsINC code: MMs00094786

Type: Ionized
Formula: C₁₄H₁₈ClN₂O+

SMILES:

Clc1ccc(cc1)\C=C\C(=O)N1CC[NH+](CC1)C

InChI:

InChI=1/C14H17ClN2O/c1-16-8-10-17(11-9-16)14(18)7-4-12-2-5-13(15)6-3-12/h2-7H,8-11H2,1H3/p+1/b7-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.7621 kcal/mol

Physical Properties
Molecular Weight: 265.764 g/mol	logS: -2.68747	SlogP: 0.7101	Reactive groups: 0

Topological Properties
Globularity: 0.0404472	Sterimol/B1: 2.53042	Sterimol/B2: 3.09721	Sterimol/B3: 4.22072
Sterimol/B4: 5.46175	Sterimol/L: 16.9489

Surface and Volume Properties
Accessible surface: 515.388	Positive charged surface: 333.575	Negative charged surface: 181.813	Volume: 263.5
Hydrophobic surface: 435.412	Hydrophilic surface: 79.976

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Parent related molecule:

MMs00094785
ASINEX-ZINC00228407