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MMsINC code: MMs03154231

Type: Neutral
Formula: C₂₁H₂₄ClN₃O₂

SMILES:

Clc1ccc(cc1)CNc1ncc(n1CCOC)-c1ccc(OCC)cc1

InChI:

InChI=1/C21H24ClN3O2/c1-3-27-19-10-6-17(7-11-19)20-15-24-21(25(20)12-13-26-2)23-14-16-4-8-18(22)9-5-16/h4-11,15H,3,12-14H2,1-2H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.5296 kcal/mol

Physical Properties
Molecular Weight: 385.895 g/mol	logS: -5.69891	SlogP: 5.3935	Reactive groups: 0

Topological Properties
Globularity: 0.0338144	Sterimol/B1: 3.48005	Sterimol/B2: 3.83214	Sterimol/B3: 4.45104
Sterimol/B4: 6.81164	Sterimol/L: 21.9133

Surface and Volume Properties
Accessible surface: 705.385	Positive charged surface: 459.304	Negative charged surface: 246.081	Volume: 376.625
Hydrophobic surface: 628.345	Hydrophilic surface: 77.04

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.