MMsINC Database Search


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MMsINC code: MMs00772223

Type: Neutral
Formula: C₁₈H₁₅ClN₂O

SMILES:

Clc1ccccc1\C=C\C(=O)n1c2cc(C)c(cc2nc1)C

InChI:

InChI=1/C18H15ClN2O/c1-12-9-16-17(10-13(12)2)21(11-20-16)18(22)8-7-14-5-3-4-6-15(14)19/h3-11H,1-2H3/b8-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.2885 kcal/mol

Physical Properties
Molecular Weight: 310.784 g/mol	logS: -6.04175	SlogP: 4.66014	Reactive groups: 0

Topological Properties
Globularity: 0.00409755	Sterimol/B1: 2.10356	Sterimol/B2: 2.51224	Sterimol/B3: 3.72754
Sterimol/B4: 5.73446	Sterimol/L: 17.5481

Surface and Volume Properties
Accessible surface: 555.068	Positive charged surface: 272.354	Negative charged surface: 282.714	Volume: 294.75
Hydrophobic surface: 494.364	Hydrophilic surface: 60.704

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.