MMsINC Database Search


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MMsINC code: MMs03549801

Type: Neutral
Formula: C₁₄H₁₉ClN₂O

SMILES:

Clc1cc(ccc1)\C=C\C(=O)NCCCN(C)C

InChI:

InChI=1/C14H19ClN2O/c1-17(2)10-4-9-16-14(18)8-7-12-5-3-6-13(15)11-12/h3,5-8,11H,4,9-10H2,1-2H3,(H,16,18)/b8-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.0865 kcal/mol

Physical Properties
Molecular Weight: 266.772 g/mol	logS: -2.87078	SlogP: 2.4211	Reactive groups: 0

Topological Properties
Globularity: 0.0158257	Sterimol/B1: 2.35616	Sterimol/B2: 3.69	Sterimol/B3: 3.71186
Sterimol/B4: 5.57005	Sterimol/L: 18.1946

Surface and Volume Properties
Accessible surface: 549.373	Positive charged surface: 352.522	Negative charged surface: 196.851	Volume: 268
Hydrophobic surface: 494.972	Hydrophilic surface: 54.401

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
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

MMs03549802
PUBCHEM-ZINC06125808