MMsINC Database Search


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MMsINC code: MMs00964558

Type: Neutral
Formula: C₁₆H₁₈ClN₃O

SMILES:

Clc1cc(N2CCN(CC2)C(=O)Cn2cccc2)ccc1

InChI:

InChI=1/C16H18ClN3O/c17-14-4-3-5-15(12-14)19-8-10-20(11-9-19)16(21)13-18-6-1-2-7-18/h1-7,12H,8-11,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.534 kcal/mol

Physical Properties
Molecular Weight: 303.793 g/mol	logS: -2.39357	SlogP: 2.7567	Reactive groups: 0

Topological Properties
Globularity: 0.0740028	Sterimol/B1: 3.67286	Sterimol/B2: 3.9347	Sterimol/B3: 4.28499
Sterimol/B4: 4.68006	Sterimol/L: 17.1253

Surface and Volume Properties
Accessible surface: 543.303	Positive charged surface: 314.741	Negative charged surface: 228.562	Volume: 290.125
Hydrophobic surface: 474.664	Hydrophilic surface: 68.639

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.