MMsINC Database Search


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MMsINC code: MMs03824688

Type: Neutral
Formula: C₂₁H₂₄ClN₃O₂

SMILES:

Clc1ccc(cc1)-c1n(CCOC)c(nc1)NCc1ccccc1OCC

InChI:

InChI=1/C21H24ClN3O2/c1-3-27-20-7-5-4-6-17(20)14-23-21-24-15-19(25(21)12-13-26-2)16-8-10-18(22)11-9-16/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)=76.6613 kcal/mol

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

Topological Properties
Globularity: 0.13045	Sterimol/B1: 2.24613	Sterimol/B2: 2.31411	Sterimol/B3: 6.32165
Sterimol/B4: 9.48769	Sterimol/L: 18.2542

Surface and Volume Properties
Accessible surface: 688.101	Positive charged surface: 448.265	Negative charged surface: 239.836	Volume: 375.875
Hydrophobic surface: 623.57	Hydrophilic surface: 64.531

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.