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MMsINC code: MMs01982911

Type: Neutral
Formula: C₁₉H₂₄ClN₃O₂

SMILES:

Clc1ccc(cc1)COCC(O)CN1CCN(CC1)c1ncccc1

InChI:

InChI=1/C19H24ClN3O2/c20-17-6-4-16(5-7-17)14-25-15-18(24)13-22-9-11-23(12-10-22)19-3-1-2-8-21-19/h1-8,18,24H,9-15H2/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.155 kcal/mol

Physical Properties
Molecular Weight: 361.873 g/mol	logS: -2.85443	SlogP: 2.7011	Reactive groups: 0

Topological Properties
Globularity: 0.0441156	Sterimol/B1: 2.84936	Sterimol/B2: 3.184	Sterimol/B3: 4.13362
Sterimol/B4: 6.68015	Sterimol/L: 20.956

Surface and Volume Properties
Accessible surface: 659.451	Positive charged surface: 440.807	Negative charged surface: 218.644	Volume: 351
Hydrophobic surface: 583.898	Hydrophilic surface: 75.553

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

MMs01982912
IFLAB-ZINC01015818