MMsINC Database Search


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MMsINC code: MMs00806583

Type: Neutral
Formula: C₁₉H₂₂ClN₃O₂

SMILES:

Clc1ccc(OC(C(=O)N2CCN(CC2)c2ncccc2)C)cc1C

InChI:

InChI=1/C19H22ClN3O2/c1-14-13-16(6-7-17(14)20)25-15(2)19(24)23-11-9-22(10-12-23)18-5-3-4-8-21-18/h3-8,13,15H,9-12H2,1-2H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.624 kcal/mol

Physical Properties
Molecular Weight: 359.857 g/mol	logS: -3.64752	SlogP: 3.15952	Reactive groups: 0

Topological Properties
Globularity: 0.0963284	Sterimol/B1: 2.16734	Sterimol/B2: 3.45346	Sterimol/B3: 4.60715
Sterimol/B4: 7.7178	Sterimol/L: 17.568

Surface and Volume Properties
Accessible surface: 619.372	Positive charged surface: 384.319	Negative charged surface: 235.052	Volume: 341.75
Hydrophobic surface: 541.76	Hydrophilic surface: 77.612

Pharmacophoric Properties
Hydrogen bond donors: 0	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.