MMsINC Database Search


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MMsINC code: MMs03030640

Type: Neutral
Formula: C₁₀H₁₃Cl₂N

SMILES:

Clc1ccc(cc1)C(Cl)CN(C)C

InChI:

InChI=1/C10H13Cl2N/c1-13(2)7-10(12)8-3-5-9(11)6-4-8/h3-6,10H,7H2,1-2H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.0484 kcal/mol

Physical Properties
Molecular Weight: 218.127 g/mol	logS: -2.7559	SlogP: 3.277	Reactive groups: 0

Topological Properties
Globularity: 0.0754577	Sterimol/B1: 2.45553	Sterimol/B2: 2.86639	Sterimol/B3: 4.63271
Sterimol/B4: 4.99348	Sterimol/L: 13.4637

Surface and Volume Properties
Accessible surface: 419.517	Positive charged surface: 236.641	Negative charged surface: 182.876	Volume: 205.875
Hydrophobic surface: 361.243	Hydrophilic surface: 58.274

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

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Ions/Tautomers related molecules

MMs03030641
PUBCHEM-ZINC03639051