MMsINC Database Search


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MMsINC code: MMs00970240

Type: Neutral
Formula: C₁₉H₂₀ClN₃O₂

SMILES:

Clc1ccccc1CNC(=O)CN1CCN(Cc2ccccc2)C1=O

InChI:

InChI=1/C19H20ClN3O2/c20-17-9-5-4-8-16(17)12-21-18(24)14-23-11-10-22(19(23)25)13-15-6-2-1-3-7-15/h1-9H,10-14H2,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.4797 kcal/mol

Physical Properties
Molecular Weight: 357.841 g/mol	logS: -3.98385	SlogP: 3.4268	Reactive groups: 0

Topological Properties
Globularity: 0.0388585	Sterimol/B1: 2.38304	Sterimol/B2: 3.26908	Sterimol/B3: 4.68159
Sterimol/B4: 6.03926	Sterimol/L: 19.2255

Surface and Volume Properties
Accessible surface: 630.265	Positive charged surface: 380.565	Negative charged surface: 249.699	Volume: 341.125
Hydrophobic surface: 545.964	Hydrophilic surface: 84.301

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.