MMsINC Database Search


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MMsINC code: MMs03441404

Type: Neutral
Formula: C₁₄H₁₈Cl₂N₂O

SMILES:

Clc1cccc(Cl)c1\C=C/C(=O)NCCCN(C)C

InChI:

InChI=1/C14H18Cl2N2O/c1-18(2)10-4-9-17-14(19)8-7-11-12(15)5-3-6-13(11)16/h3,5-8H,4,9-10H2,1-2H3,(H,17,19)/b8-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.545 kcal/mol

Physical Properties
Molecular Weight: 301.217 g/mol	logS: -3.60507	SlogP: 3.0745	Reactive groups: 0

Topological Properties
Globularity: 0.0574868	Sterimol/B1: 3.1081	Sterimol/B2: 4.37081	Sterimol/B3: 4.40656
Sterimol/B4: 5.9076	Sterimol/L: 15.5522

Surface and Volume Properties
Accessible surface: 545.071	Positive charged surface: 354.066	Negative charged surface: 191.005	Volume: 283.75
Hydrophobic surface: 513.326	Hydrophilic surface: 31.745

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

MMs03441405
PUBCHEM-ZINC05911976