MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00056068

Type: Tautomer
Formula: C₁₀H₁₅ClN₂

SMILES:

Clc1ccccc1C(N(C)C)CN

InChI:

InChI=1/C10H15ClN2/c1-13(2)10(7-12)8-5-3-4-6-9(8)11/h3-6,10H,7,12H2,1-2H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.5347 kcal/mol

Physical Properties
Molecular Weight: 198.697 g/mol	logS: -1.68198	SlogP: 1.9969	Reactive groups: 0

Topological Properties
Globularity: 0.156248	Sterimol/B1: 2.35472	Sterimol/B2: 3.43021	Sterimol/B3: 4.51313
Sterimol/B4: 5.51327	Sterimol/L: 10.9074

Surface and Volume Properties
Accessible surface: 390.204	Positive charged surface: 265.052	Negative charged surface: 125.152	Volume: 198.75
Hydrophobic surface: 339.053	Hydrophilic surface: 51.151

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00056067
APOLLO-ZINC03423937