MMsINC Database Search


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MMsINC code: MMs03349685

Type: Neutral
Formula: C₁₈H₁₉ClN₂O₂

SMILES:

Clc1ccc(cc1)C(OCC(O)Cn1c2c(nc1)cccc2)C

InChI:

InChI=1/C18H19ClN2O2/c1-13(14-6-8-15(19)9-7-14)23-11-16(22)10-21-12-20-17-4-2-3-5-18(17)21/h2-9,12-13,16,22H,10-11H2,1H3/t13-,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.4449 kcal/mol

Physical Properties
Molecular Weight: 330.815 g/mol	logS: -4.46809	SlogP: 4.1903	Reactive groups: 0

Topological Properties
Globularity: 0.0730571	Sterimol/B1: 2.30064	Sterimol/B2: 3.56287	Sterimol/B3: 3.96887
Sterimol/B4: 7.86355	Sterimol/L: 16.9021

Surface and Volume Properties
Accessible surface: 601.05	Positive charged surface: 338.931	Negative charged surface: 262.12	Volume: 315.75
Hydrophobic surface: 516.25	Hydrophilic surface: 84.8

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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: no related molecules available.