MMsINC Database Search


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MMsINC code: MMs01060134

Type: Neutral
Formula: C₂₅H₂₃ClN₂O₂

SMILES:

Clc1ccc(cc1)Cn1c2c(cc(cc2)C(=O)Nc2ccc(OC)cc2)c(C)c1C

InChI:

InChI=1/C25H23ClN2O2/c1-16-17(2)28(15-18-4-7-20(26)8-5-18)24-13-6-19(14-23(16)24)25(29)27-21-9-11-22(30-3)12-10-21/h4-14H,15H2,1-3H3,(H,27,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.771 kcal/mol

Physical Properties
Molecular Weight: 418.924 g/mol	logS: -6.56521	SlogP: 6.48714	Reactive groups: 0

Topological Properties
Globularity: 0.037986	Sterimol/B1: 2.31953	Sterimol/B2: 3.497	Sterimol/B3: 4.85213
Sterimol/B4: 10.2499	Sterimol/L: 20.2337

Surface and Volume Properties
Accessible surface: 706.699	Positive charged surface: 392.697	Negative charged surface: 308.196	Volume: 403.625
Hydrophobic surface: 643.985	Hydrophilic surface: 62.714

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.