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MMsINC code: MMs00719946

Type: Neutral
Formula: C₁₄H₂₁Cl₂NO₂

SMILES:

Clc1cc(OCCOCCNC(CC)C)ccc1Cl

InChI:

InChI=1/C14H21Cl2NO2/c1-3-11(2)17-6-7-18-8-9-19-12-4-5-13(15)14(16)10-12/h4-5,10-11,17H,3,6-9H2,1-2H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.7696 kcal/mol

Physical Properties
Molecular Weight: 306.233 g/mol	logS: -3.66961	SlogP: 3.7769	Reactive groups: 0

Topological Properties
Globularity: 0.0971663	Sterimol/B1: 3.68787	Sterimol/B2: 4.46455	Sterimol/B3: 4.52701
Sterimol/B4: 4.99209	Sterimol/L: 17.0623

Surface and Volume Properties
Accessible surface: 591.978	Positive charged surface: 361.652	Negative charged surface: 230.326	Volume: 291.375
Hydrophobic surface: 535.187	Hydrophilic surface: 56.791

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs00719947
CHEMBRIDGE-ZINC02823413