MMsINC Database Search


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MMsINC code: MMs02650227

Type: Neutral
Formula: C₁₆H₁₈ClN₃

SMILES:

Clc1ccccc1N1CCN(CC1)Cc1cccnc1

InChI:

InChI=1/C16H18ClN3/c17-15-5-1-2-6-16(15)20-10-8-19(9-11-20)13-14-4-3-7-18-12-14/h1-7,12H,8-11,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.795 kcal/mol

Physical Properties
Molecular Weight: 287.794 g/mol	logS: -2.60307	SlogP: 3.3236	Reactive groups: 0

Topological Properties
Globularity: 0.112881	Sterimol/B1: 2.47294	Sterimol/B2: 2.64491	Sterimol/B3: 5.42817
Sterimol/B4: 5.82255	Sterimol/L: 15.4425

Surface and Volume Properties
Accessible surface: 518.82	Positive charged surface: 348.897	Negative charged surface: 169.924	Volume: 280.625
Hydrophobic surface: 485.955	Hydrophilic surface: 32.865

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs02650228
PUBCHEM-ZINC00282747