MMsINC Database Search


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MMsINC code: MMs01123062

Type: Neutral
Formula: C₁₆H₁₉ClN₄O₂

SMILES:

Clc1cc(ccc1)-c1nc(on1)C1CCN(CC1)C(=O)NCC

InChI:

InChI=1/C16H19ClN4O2/c1-2-18-16(22)21-8-6-11(7-9-21)15-19-14(20-23-15)12-4-3-5-13(17)10-12/h3-5,10-11H,2,6-9H2,1H3,(H,18,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.219 kcal/mol

Physical Properties
Molecular Weight: 334.807 g/mol	logS: -4.615	SlogP: 3.2989	Reactive groups: 0

Topological Properties
Globularity: 0.047978	Sterimol/B1: 2.42593	Sterimol/B2: 3.8311	Sterimol/B3: 3.83235
Sterimol/B4: 5.72344	Sterimol/L: 19.5825

Surface and Volume Properties
Accessible surface: 597.035	Positive charged surface: 358.552	Negative charged surface: 238.483	Volume: 307.25
Hydrophobic surface: 488.225	Hydrophilic surface: 108.81

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.