MMsINC Database Search


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MMsINC code: MMs02387635

Type: Tautomer
Formula: C₁₉H₁₉Cl₂N

SMILES:

Clc1ccc(cc1)C(=CC1NCCCC1)c1ccc(Cl)cc1

InChI:

InChI=1/C19H19Cl2N/c20-16-8-4-14(5-9-16)19(13-18-3-1-2-12-22-18)15-6-10-17(21)11-7-15/h4-11,13,18,22H,1-3,12H2/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.7212 kcal/mol

Physical Properties
Molecular Weight: 332.274 g/mol	logS: -5.63142	SlogP: 5.38449	Reactive groups: 0

Topological Properties
Globularity: 0.178227	Sterimol/B1: 2.53868	Sterimol/B2: 3.95122	Sterimol/B3: 5.11158
Sterimol/B4: 7.74982	Sterimol/L: 15.5497

Surface and Volume Properties
Accessible surface: 573.258	Positive charged surface: 306.857	Negative charged surface: 266.401	Volume: 318.875
Hydrophobic surface: 551.975	Hydrophilic surface: 21.283

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02387634
NCID-ZINC04429658