MMsINC Database Search


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MMsINC code: MMs02302584

Type: Neutral
Formula: C₁₆H₂₀Cl₃N₃

SMILES:

Clc1cc2nc(NCCCN(CCCl)CCCl)ccc2cc1

InChI:

InChI=1/C16H20Cl3N3/c17-6-10-22(11-7-18)9-1-8-20-16-5-3-13-2-4-14(19)12-15(13)21-16/h2-5,12H,1,6-11H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.4155 kcal/mol

Physical Properties
Molecular Weight: 360.716 g/mol	logS: -4.44565	SlogP: 4.4698	Reactive groups: 1

Topological Properties
Globularity: 0.0313027	Sterimol/B1: 2.84932	Sterimol/B2: 3.97821	Sterimol/B3: 3.99193
Sterimol/B4: 6.70029	Sterimol/L: 18.6456

Surface and Volume Properties
Accessible surface: 629.82	Positive charged surface: 315.743	Negative charged surface: 308.299	Volume: 327
Hydrophobic surface: 430.854	Hydrophilic surface: 198.966

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs02302585
NCID-ZINC01666366