MMsINC Database Search


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MMsINC code: MMs01030795

Type: Neutral
Formula: C₂₄H₂₁ClN₂O₂

SMILES:

Clc1ccccc1CNCc1c2c(n(Cc3ccccc3)c1C(O)=O)cccc2

InChI:

InChI=1/C24H21ClN2O2/c25-21-12-6-4-10-18(21)14-26-15-20-19-11-5-7-13-22(19)27(23(20)24(28)29)16-17-8-2-1-3-9-17/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)=73.9474 kcal/mol

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

Topological Properties
Globularity: 0.0677212	Sterimol/B1: 2.85201	Sterimol/B2: 3.73847	Sterimol/B3: 4.68415
Sterimol/B4: 7.74207	Sterimol/L: 17.9737

Surface and Volume Properties
Accessible surface: 653.16	Positive charged surface: 347.976	Negative charged surface: 300.672	Volume: 385.375
Hydrophobic surface: 556.534	Hydrophilic surface: 96.626

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.