MMsINC Database Search


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MMsINC code: MMs01030836

Type: Neutral
Formula: C₂₄H₂₁ClN₂O₂

SMILES:

Clc1ccccc1Cn1c2c(cccc2)c(CNCc2ccccc2)c1C(O)=O

InChI:

InChI=1/C24H21ClN2O2/c25-21-12-6-4-10-18(21)16-27-22-13-7-5-11-19(22)20(23(27)24(28)29)15-26-14-17-8-2-1-3-9-17/h1-13,26H,14-16H2,(H,28,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.3138 kcal/mol

Physical Properties
Molecular Weight: 404.897 g/mol	logS: -5.7017	SlogP: 6.1302	Reactive groups: 0

Topological Properties
Globularity: 0.0738155	Sterimol/B1: 2.85032	Sterimol/B2: 4.84098	Sterimol/B3: 4.94757
Sterimol/B4: 6.6629	Sterimol/L: 18.0755

Surface and Volume Properties
Accessible surface: 657.17	Positive charged surface: 352.991	Negative charged surface: 299.076	Volume: 386.25
Hydrophobic surface: 562.017	Hydrophilic surface: 95.153

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

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Ions/Tautomers related molecules: no related molecules available.