MMsINC Database Search


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

MMsINC code: MMs00838893

Type: Neutral
Formula: C₁₆H₁₃ClN₂O

SMILES:

Clc1ccc(cc1)C12N(CCN1)C(=O)c1c2cccc1

InChI:

InChI=1/C16H13ClN2O/c17-12-7-5-11(6-8-12)16-14-4-2-1-3-13(14)15(20)19(16)10-9-18-16/h1-8,18H,9-10H2/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.8411 kcal/mol

Physical Properties
Molecular Weight: 284.746 g/mol	logS: -4.02135	SlogP: 2.9116	Reactive groups: 0

Topological Properties
Globularity: 0.344485	Sterimol/B1: 3.5748	Sterimol/B2: 3.82522	Sterimol/B3: 4.04707
Sterimol/B4: 6.4742	Sterimol/L: 12.8691

Surface and Volume Properties
Accessible surface: 476.966	Positive charged surface: 256.385	Negative charged surface: 220.581	Volume: 258.75
Hydrophobic surface: 418.156	Hydrophilic surface: 58.81

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:

Ions/Tautomers related molecules: no related molecules available.