MMsINC Database Search


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MMsINC code: MMs01347522

Type: Neutral
Formula: C₂₄H₁₇ClN₂O

SMILES:

Clc1ccc(N2C(Nc3c(cccc3)C2=O)c2c3c(ccc2)cccc3)cc1

InChI:

InChI=1/C24H17ClN2O/c25-17-12-14-18(15-13-17)27-23(26-22-11-4-3-9-21(22)24(27)28)20-10-5-7-16-6-1-2-8-19(16)20/h1-15,23,26H/t23-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.318 kcal/mol

Physical Properties
Molecular Weight: 384.866 g/mol	logS: -7.45498	SlogP: 6.3598	Reactive groups: 0

Topological Properties
Globularity: 0.316566	Sterimol/B1: 3.49295	Sterimol/B2: 3.68532	Sterimol/B3: 5.73403
Sterimol/B4: 9.91204	Sterimol/L: 13.915

Surface and Volume Properties
Accessible surface: 612.342	Positive charged surface: 290.885	Negative charged surface: 312.887	Volume: 361.125
Hydrophobic surface: 571.397	Hydrophilic surface: 40.945

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

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.