MMsINC Database Search


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MMsINC code: MMs00886222

Type: Neutral
Formula: C₂₀H₂₂ClN₃O

SMILES:

Clc1ccc(cc1)C(=O)NCCc1nc2c(n1CCCC)cccc2

InChI:

InChI=1/C20H22ClN3O/c1-2-3-14-24-18-7-5-4-6-17(18)23-19(24)12-13-22-20(25)15-8-10-16(21)11-9-15/h4-11H,2-3,12-14H2,1H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.5073 kcal/mol

Physical Properties
Molecular Weight: 355.869 g/mol	logS: -5.2844	SlogP: 4.72867	Reactive groups: 0

Topological Properties
Globularity: 0.0687556	Sterimol/B1: 2.47678	Sterimol/B2: 3.29758	Sterimol/B3: 4.24622
Sterimol/B4: 9.50489	Sterimol/L: 19.3295

Surface and Volume Properties
Accessible surface: 647.46	Positive charged surface: 361.125	Negative charged surface: 286.336	Volume: 349.625
Hydrophobic surface: 558.406	Hydrophilic surface: 89.054

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.