MMsINC Database Search


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MMsINC code: MMs02371389

Type: Tautomer
Formula: C₁₆H₁₇Cl₂N

SMILES:

Clc1ccc(cc1)C(Cc1ccc(Cl)cc1)C(N)C

InChI:

InChI=1/C16H17Cl2N/c1-11(19)16(13-4-8-15(18)9-5-13)10-12-2-6-14(17)7-3-12/h2-9,11,16H,10,19H2,1H3/t11-,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.1842 kcal/mol

Physical Properties
Molecular Weight: 294.225 g/mol	logS: -4.61099	SlogP: 4.66687	Reactive groups: 0

Topological Properties
Globularity: 0.156607	Sterimol/B1: 2.35256	Sterimol/B2: 2.62694	Sterimol/B3: 5.60481
Sterimol/B4: 5.77012	Sterimol/L: 16.6137

Surface and Volume Properties
Accessible surface: 515.183	Positive charged surface: 241.732	Negative charged surface: 273.451	Volume: 281.25
Hydrophobic surface: 462.58	Hydrophilic surface: 52.603

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02371388
NCID-ZINC01848510