MMsINC Database Search


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MMsINC code: MMs00739141

Type: Neutral
Formula: C₁₈H₁₇ClN₂O₂

SMILES:

Clc1cc(OCC(=O)N\N=C\C(=C\c2ccccc2)\C)ccc1

InChI:

InChI=1/C18H17ClN2O2/c1-14(10-15-6-3-2-4-7-15)12-20-21-18(22)13-23-17-9-5-8-16(19)11-17/h2-12H,13H2,1H3,(H,21,22)/b14-10-,20-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.516 kcal/mol

Physical Properties
Molecular Weight: 328.799 g/mol	logS: -4.87203	SlogP: 3.9243	Reactive groups: 0

Topological Properties
Globularity: 0.0136523	Sterimol/B1: 1.969	Sterimol/B2: 2.73518	Sterimol/B3: 2.9163
Sterimol/B4: 8.79921	Sterimol/L: 18.0742

Surface and Volume Properties
Accessible surface: 612.154	Positive charged surface: 319.687	Negative charged surface: 292.467	Volume: 312.75
Hydrophobic surface: 529.769	Hydrophilic surface: 82.385

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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

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Ions/Tautomers related molecules: no related molecules available.