MMsINC Database Search


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MMsINC code: MMs02517856

Type: Neutral
Formula: C₂₃H₁₅ClN₂O

SMILES:

Clc1[nH]c2c(cccc2)c1\C=C/1\c2c(N(C\1=O)c1ccccc1)cccc2

InChI:

InChI=1/C23H15ClN2O/c24-22-18(16-10-4-6-12-20(16)25-22)14-19-17-11-5-7-13-21(17)26(23(19)27)15-8-2-1-3-9-15/h1-14,25H/b19-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.132 kcal/mol

Physical Properties
Molecular Weight: 370.839 g/mol	logS: -7.046	SlogP: 6.0402	Reactive groups: 0

Topological Properties
Globularity: 0.105267	Sterimol/B1: 3.35025	Sterimol/B2: 4.57877	Sterimol/B3: 4.65402
Sterimol/B4: 5.97369	Sterimol/L: 16.4994

Surface and Volume Properties
Accessible surface: 596.577	Positive charged surface: 285.2	Negative charged surface: 308.475	Volume: 346.25
Hydrophobic surface: 538.543	Hydrophilic surface: 58.034

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0

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Ions/Tautomers related molecules: no related molecules available.