MMsINC Database Search


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MMsINC code: MMs01058273

Type: Neutral
Formula: C₂₅H₂₃ClN₂O₂

SMILES:

Clc1cc(ccc1)CNCc1c2c(n(Cc3ccccc3C)c1C(O)=O)cccc2

InChI:

InChI=1/C25H23ClN2O2/c1-17-7-2-3-9-19(17)16-28-23-12-5-4-11-21(23)22(24(28)25(29)30)15-27-14-18-8-6-10-20(26)13-18/h2-13,27H,14-16H2,1H3,(H,29,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.5438 kcal/mol

Physical Properties
Molecular Weight: 418.924 g/mol	logS: -6.17562	SlogP: 6.43862	Reactive groups: 0

Topological Properties
Globularity: 0.195101	Sterimol/B1: 4.42703	Sterimol/B2: 5.81172	Sterimol/B3: 6.00267
Sterimol/B4: 6.19118	Sterimol/L: 15.8038

Surface and Volume Properties
Accessible surface: 681.058	Positive charged surface: 358.344	Negative charged surface: 317.57	Volume: 401.625
Hydrophobic surface: 581.849	Hydrophilic surface: 99.209

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.