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MMsINC code: MMs01252659

Type: Neutral
Formula: C₁₉H₂₁Cl₂N₃O₂

SMILES:

Clc1cc(Cl)ccc1NC(=O)C(N1CCN(CC1)c1ccccc1O)C

InChI:

InChI=1/C19H21Cl2N3O2/c1-13(19(26)22-16-7-6-14(20)12-15(16)21)23-8-10-24(11-9-23)17-4-2-3-5-18(17)25/h2-7,12-13,25H,8-11H2,1H3,(H,22,26)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=181.828 kcal/mol

Physical Properties
Molecular Weight: 394.302 g/mol	logS: -4.78929	SlogP: 3.8482	Reactive groups: 0

Topological Properties
Globularity: 0.0597152	Sterimol/B1: 2.22567	Sterimol/B2: 2.80543	Sterimol/B3: 4.46583
Sterimol/B4: 7.46745	Sterimol/L: 18.9075

Surface and Volume Properties
Accessible surface: 633.188	Positive charged surface: 345.576	Negative charged surface: 287.612	Volume: 353.125
Hydrophobic surface: 535.159	Hydrophilic surface: 98.029

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs01252660
ENAMINE-ZINC02616368