MMsINC Database Search


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MMsINC code: MMs03887835

Type: Neutral
Formula: C₁₁H₁₅Cl₂N

SMILES:

Clc1c(cccc1Cl)CNCC(C)C

InChI:

InChI=1/C11H15Cl2N/c1-8(2)6-14-7-9-4-3-5-10(12)11(9)13/h3-5,8,14H,6-7H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.6125 kcal/mol

Physical Properties
Molecular Weight: 232.154 g/mol	logS: -3.32471	SlogP: 4.0054	Reactive groups: 0

Topological Properties
Globularity: 0.0698598	Sterimol/B1: 2.54317	Sterimol/B2: 3.46053	Sterimol/B3: 3.88742
Sterimol/B4: 5.31247	Sterimol/L: 13.3692

Surface and Volume Properties
Accessible surface: 447.321	Positive charged surface: 240.556	Negative charged surface: 206.765	Volume: 220.875
Hydrophobic surface: 394.383	Hydrophilic surface: 52.938

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

MMs03887836
PUBCHEM-ZINC06883646