MMsINC Database Search


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MMsINC code: MMs01025090

Type: Neutral
Formula: C₂₅H₂₃ClN₂O₂

SMILES:

Clc1ccc(cc1)CNCc1c2c(n(Cc3ccccc3)c1C(O)=O)cc(cc2)C

InChI:

InChI=1/C25H23ClN2O2/c1-17-7-12-21-22(15-27-14-18-8-10-20(26)11-9-18)24(25(29)30)28(23(21)13-17)16-19-5-3-2-4-6-19/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)=74.6117 kcal/mol

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

Topological Properties
Globularity: 0.0715106	Sterimol/B1: 2.37468	Sterimol/B2: 3.7002	Sterimol/B3: 4.32601
Sterimol/B4: 10.0775	Sterimol/L: 18.9243

Surface and Volume Properties
Accessible surface: 694.967	Positive charged surface: 376.025	Negative charged surface: 315.017	Volume: 403.875
Hydrophobic surface: 596.535	Hydrophilic surface: 98.432

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.