MMsINC Database Search


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MMsINC code: MMs02649551

Type: Neutral
Formula: C₁₂H₁₇Cl₂NO

SMILES:

Clc1c(cccc1Cl)CN(CCC)CCO

InChI:

InChI=1/C12H17Cl2NO/c1-2-6-15(7-8-16)9-10-4-3-5-11(13)12(10)14/h3-5,16H,2,6-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.8433 kcal/mol

Physical Properties
Molecular Weight: 262.18 g/mol	logS: -3.05135	SlogP: 3.4641	Reactive groups: 0

Topological Properties
Globularity: 0.140062	Sterimol/B1: 2.17244	Sterimol/B2: 2.58717	Sterimol/B3: 3.9289
Sterimol/B4: 7.7205	Sterimol/L: 11.8169

Surface and Volume Properties
Accessible surface: 461.634	Positive charged surface: 272.415	Negative charged surface: 189.219	Volume: 246
Hydrophobic surface: 387.88	Hydrophilic surface: 73.754

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

MMs02649552
PUBCHEM-ZINC00279033