MMsINC Database Search


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

MMsINC code: MMs02569102

Type: Neutral
Formula: C₂₀H₁₈ClNO

SMILES:

Clc1ccc(cc1)C=1Oc2c(cccc2)/C(=N\C2CCCC2)/C=1

InChI:

InChI=1/C20H18ClNO/c21-15-11-9-14(10-12-15)20-13-18(22-16-5-1-2-6-16)17-7-3-4-8-19(17)23-20/h3-4,7-13,16H,1-2,5-6H2/b22-18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.4587 kcal/mol

Physical Properties
Molecular Weight: 323.823 g/mol	logS: -6.33347	SlogP: 5.5052	Reactive groups: 0

Topological Properties
Globularity: 0.0525535	Sterimol/B1: 2.72029	Sterimol/B2: 3.35905	Sterimol/B3: 3.54228
Sterimol/B4: 10.891	Sterimol/L: 14.5701

Surface and Volume Properties
Accessible surface: 581.956	Positive charged surface: 325.31	Negative charged surface: 256.645	Volume: 315.75
Hydrophobic surface: 576.109	Hydrophilic surface: 5.847

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

search links for this molecule:

Ions/Tautomers related molecules

MMs02569103
OTAVA-ZINC01932985