MMsINC Database Search


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MMsINC code: MMs02699998

Type: Neutral
Formula: C₁₈H₁₈ClNO₂

SMILES:

Clc1cc(ccc1)CN(C(=O)c1cc(OC)ccc1)CC=C

InChI:

InChI=1/C18H18ClNO2/c1-3-10-20(13-14-6-4-8-16(19)11-14)18(21)15-7-5-9-17(12-15)22-2/h3-9,11-12H,1,10,13H2,2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.1879 kcal/mol

Physical Properties
Molecular Weight: 315.8 g/mol	logS: -4.47382	SlogP: 4.4434	Reactive groups: 0

Topological Properties
Globularity: 0.0963341	Sterimol/B1: 3.19837	Sterimol/B2: 4.63859	Sterimol/B3: 5.51579
Sterimol/B4: 6.01808	Sterimol/L: 15.0271

Surface and Volume Properties
Accessible surface: 563.469	Positive charged surface: 310.931	Negative charged surface: 252.538	Volume: 305.75
Hydrophobic surface: 471.31	Hydrophilic surface: 92.159

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.