MMsINC Database Search


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MMsINC code: MMs00545745

Type: Neutral
Formula: C₁₈H₁₉Cl₂NO

SMILES:

Clc1cc(ccc1Cl)C1OC(c2c(N1)cccc2)(CC)CC

InChI:

InChI=1/C18H19Cl2NO/c1-3-18(4-2)13-7-5-6-8-16(13)21-17(22-18)12-9-10-14(19)15(20)11-12/h5-11,17,21H,3-4H2,1-2H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.4953 kcal/mol

Physical Properties
Molecular Weight: 336.262 g/mol	logS: -5.62155	SlogP: 6.5566	Reactive groups: 0

Topological Properties
Globularity: 0.176199	Sterimol/B1: 2.20973	Sterimol/B2: 2.51263	Sterimol/B3: 6.09505
Sterimol/B4: 8.11754	Sterimol/L: 15.2231

Surface and Volume Properties
Accessible surface: 542.173	Positive charged surface: 262.601	Negative charged surface: 279.572	Volume: 310.75
Hydrophobic surface: 489.187	Hydrophilic surface: 52.986

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.