MMsINC Database Search


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MMsINC code: MMs00254158

Type: Neutral
Formula: C₁₉H₂₀ClN₃O₂

SMILES:

Clc1ccc(OCCn2c3c(nc2CCNC(=O)C)cccc3)cc1

InChI:

InChI=1/C19H20ClN3O2/c1-14(24)21-11-10-19-22-17-4-2-3-5-18(17)23(19)12-13-25-16-8-6-15(20)7-9-16/h2-9H,10-13H2,1H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.658 kcal/mol

Physical Properties
Molecular Weight: 357.841 g/mol	logS: -4.32438	SlogP: 3.71367	Reactive groups: 0

Topological Properties
Globularity: 0.12711	Sterimol/B1: 2.24682	Sterimol/B2: 3.84648	Sterimol/B3: 4.02157
Sterimol/B4: 10.6954	Sterimol/L: 15.6757

Surface and Volume Properties
Accessible surface: 638.633	Positive charged surface: 354.335	Negative charged surface: 284.298	Volume: 338.5
Hydrophobic surface: 553.721	Hydrophilic surface: 84.912

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.