MMsINC Database Search


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MMsINC code: MMs01025088

Type: Neutral
Formula: C₂₅H₂₃ClN₂O₂

SMILES:

Clc1ccccc1CNCc1c2c(n(Cc3ccccc3)c1C(O)=O)cc(cc2)C

InChI:

InChI=1/C25H23ClN2O2/c1-17-11-12-20-21(15-27-14-19-9-5-6-10-22(19)26)24(25(29)30)28(23(20)13-17)16-18-7-3-2-4-8-18/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)=76.6792 kcal/mol

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

Topological Properties
Globularity: 0.069193	Sterimol/B1: 2.37702	Sterimol/B2: 3.28835	Sterimol/B3: 4.23214
Sterimol/B4: 10.1099	Sterimol/L: 17.8154

Surface and Volume Properties
Accessible surface: 683.211	Positive charged surface: 377.926	Negative charged surface: 301.36	Volume: 402.25
Hydrophobic surface: 585.335	Hydrophilic surface: 97.876

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.