MMsINC Database Search


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MMsINC code: MMs01030791

Type: Neutral
Formula: C₂₄H₂₁ClN₂O₂

SMILES:

Clc1cc(ccc1)CNCc1c2c(n(Cc3ccccc3)c1C(O)=O)cccc2

InChI:

InChI=1/C24H21ClN2O2/c25-19-10-6-9-18(13-19)14-26-15-21-20-11-4-5-12-22(20)27(23(21)24(28)29)16-17-7-2-1-3-8-17/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)=71.3195 kcal/mol

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

Topological Properties
Globularity: 0.0681072	Sterimol/B1: 2.81436	Sterimol/B2: 3.82249	Sterimol/B3: 4.71761
Sterimol/B4: 7.68457	Sterimol/L: 18.2604

Surface and Volume Properties
Accessible surface: 667.46	Positive charged surface: 349.827	Negative charged surface: 313.12	Volume: 387.5
Hydrophobic surface: 569.633	Hydrophilic surface: 97.827

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.