MMsINC Database Search


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

MMsINC code: MMs02519690

Type: Neutral
Formula: C₁₈H₁₇ClN₂O₂

SMILES:

Clc1cc(ccc1)C1N(N=C(C1)c1cc(ccc1O)C)C(=O)C

InChI:

InChI=1/C18H17ClN2O2/c1-11-6-7-18(23)15(8-11)16-10-17(21(20-16)12(2)22)13-4-3-5-14(19)9-13/h3-9,17,23H,10H2,1-2H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.3007 kcal/mol

Physical Properties
Molecular Weight: 328.799 g/mol	logS: -4.61534	SlogP: 4.14712	Reactive groups: 0

Topological Properties
Globularity: 0.110971	Sterimol/B1: 2.14854	Sterimol/B2: 3.56304	Sterimol/B3: 5.70814
Sterimol/B4: 8.17201	Sterimol/L: 14.0798

Surface and Volume Properties
Accessible surface: 571.108	Positive charged surface: 306.811	Negative charged surface: 264.297	Volume: 310.125
Hydrophobic surface: 496.728	Hydrophilic surface: 74.38

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.