MMsINC Database Search


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MMsINC code: MMs03063089

Type: Neutral
Formula: C₁₂H₁₅Cl₂N

SMILES:

Clc1cc(ccc1Cl)CC1NCCCC1

InChI:

InChI=1/C12H15Cl2N/c13-11-5-4-9(8-12(11)14)7-10-3-1-2-6-15-10/h4-5,8,10,15H,1-3,6-7H2/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.775 kcal/mol

Physical Properties
Molecular Weight: 244.165 g/mol	logS: -3.40958	SlogP: 3.67797	Reactive groups: 0

Topological Properties
Globularity: 0.122727	Sterimol/B1: 2.41702	Sterimol/B2: 2.73578	Sterimol/B3: 3.93986
Sterimol/B4: 5.92213	Sterimol/L: 13.3755

Surface and Volume Properties
Accessible surface: 444.601	Positive charged surface: 248.484	Negative charged surface: 196.117	Volume: 227.375
Hydrophobic surface: 435.445	Hydrophilic surface: 9.156

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs03063090
PUBCHEM-ZINC03734723