MMsINC Database Search


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MMsINC code: MMs02882393

Type: Neutral
Formula: C₁₁H₁₅Cl₂N

SMILES:

Clc1c(cccc1Cl)CNCCCC

InChI:

InChI=1/C11H15Cl2N/c1-2-3-7-14-8-9-5-4-6-10(12)11(9)13/h4-6,14H,2-3,7-8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.8614 kcal/mol

Physical Properties
Molecular Weight: 232.154 g/mol	logS: -3.63816	SlogP: 4.1495	Reactive groups: 0

Topological Properties
Globularity: 0.0651437	Sterimol/B1: 2.45428	Sterimol/B2: 4.146	Sterimol/B3: 4.19152
Sterimol/B4: 4.60324	Sterimol/L: 14.672

Surface and Volume Properties
Accessible surface: 457.989	Positive charged surface: 255.954	Negative charged surface: 202.035	Volume: 223
Hydrophobic surface: 418.22	Hydrophilic surface: 39.769

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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

MMs02882394
PUBCHEM-ZINC02181857