MMsINC Database Search


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MMsINC code: MMs01834584

Type: Neutral
Formula: C₂₁H₁₈ClN₃O₂

SMILES:

Clc1cc(ccc1)Cn1c2c(nc1C(NC(=O)c1occc1)C)cccc2

InChI:

InChI=1/C21H18ClN3O2/c1-14(23-21(26)19-10-5-11-27-19)20-24-17-8-2-3-9-18(17)25(20)13-15-6-4-7-16(22)12-15/h2-12,14H,13H2,1H3,(H,23,26)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.1404 kcal/mol

Physical Properties
Molecular Weight: 379.847 g/mol	logS: -6.02541	SlogP: 5.1839	Reactive groups: 0

Topological Properties
Globularity: 0.201379	Sterimol/B1: 2.18403	Sterimol/B2: 3.8255	Sterimol/B3: 7.00534
Sterimol/B4: 8.09664	Sterimol/L: 15.7622

Surface and Volume Properties
Accessible surface: 623.494	Positive charged surface: 308.565	Negative charged surface: 314.93	Volume: 355.75
Hydrophobic surface: 538.288	Hydrophilic surface: 85.206

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

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Ions/Tautomers related molecules: no related molecules available.