MMsINC Database Search


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MMsINC code: MMs02643341

Type: Neutral
Formula: C₁₆H₁₈ClN₃

SMILES:

Clc1ccc(cc1)CN1CCN(CC1)c1ncccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.47 kcal/mol

Physical Properties
Molecular Weight: 287.794 g/mol	logS: -2.91433	SlogP: 3.3236	Reactive groups: 0

Topological Properties
Globularity: 0.0899625	Sterimol/B1: 2.73911	Sterimol/B2: 3.35294	Sterimol/B3: 4.01231
Sterimol/B4: 6.08122	Sterimol/L: 16.4344

Surface and Volume Properties
Accessible surface: 529.364	Positive charged surface: 340.772	Negative charged surface: 188.592	Volume: 280.75
Hydrophobic surface: 501.101	Hydrophilic surface: 28.263

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

MMs02643342
PUBCHEM-ZINC00236710