MMsINC Database Search


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MMsINC code: MMs00955535

Type: Neutral
Formula: C₁₉H₂₀ClN₃O₂

SMILES:

Clc1ccccc1CN1C(CCC1=O)(C(=O)NCc1cccnc1)C

InChI:

InChI=1/C19H20ClN3O2/c1-19(18(25)22-12-14-5-4-10-21-11-14)9-8-17(24)23(19)13-15-6-2-3-7-16(15)20/h2-7,10-11H,8-9,12-13H2,1H3,(H,22,25)/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.6683 kcal/mol

Physical Properties
Molecular Weight: 357.841 g/mol	logS: -3.40138	SlogP: 3.4653	Reactive groups: 0

Topological Properties
Globularity: 0.199437	Sterimol/B1: 2.90023	Sterimol/B2: 3.81804	Sterimol/B3: 6.06169
Sterimol/B4: 6.64737	Sterimol/L: 14.3269

Surface and Volume Properties
Accessible surface: 577.667	Positive charged surface: 353.712	Negative charged surface: 223.955	Volume: 333.5
Hydrophobic surface: 492.193	Hydrophilic surface: 85.474

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.