MMsINC Database Search


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MMsINC code: MMs00190457

Type: Neutral
Formula: C₁₉H₂₀ClN₃O₂

SMILES:

Clc1c(cc(OCC(=O)NCCc2[nH]c3c(n2)cccc3)cc1C)C

InChI:

InChI=1/C19H20ClN3O2/c1-12-9-14(10-13(2)19(12)20)25-11-18(24)21-8-7-17-22-15-5-3-4-6-16(15)23-17/h3-6,9-10H,7-8,11H2,1-2H3,(H,21,24)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.1644 kcal/mol

Physical Properties
Molecular Weight: 357.841 g/mol	logS: -4.74395	SlogP: 3.57081	Reactive groups: 0

Topological Properties
Globularity: 0.0164797	Sterimol/B1: 2.2618	Sterimol/B2: 2.82765	Sterimol/B3: 3.70933
Sterimol/B4: 6.82292	Sterimol/L: 21.7087

Surface and Volume Properties
Accessible surface: 655.92	Positive charged surface: 396.473	Negative charged surface: 259.447	Volume: 340.125
Hydrophobic surface: 553.71	Hydrophilic surface: 102.21

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.