MMsINC Database Search


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MMsINC code: MMs00997165

Type: Neutral
Formula: C₂₅H₂₁ClN₂O

SMILES:

Clc1cc(ccc1O)C(c1c2c([nH]c1C)cccc2)c1c2c([nH]c1C)cccc2

InChI:

InChI=1/C25H21ClN2O/c1-14-23(17-7-3-5-9-20(17)27-14)25(16-11-12-22(29)19(26)13-16)24-15(2)28-21-10-6-4-8-18(21)24/h3-13,25,27-29H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.086 kcal/mol

Physical Properties
Molecular Weight: 400.909 g/mol	logS: -6.40919	SlogP: 6.80524	Reactive groups: 0

Topological Properties
Globularity: 0.535204	Sterimol/B1: 2.71477	Sterimol/B2: 3.07905	Sterimol/B3: 7.90048
Sterimol/B4: 8.81705	Sterimol/L: 12.2598

Surface and Volume Properties
Accessible surface: 610.554	Positive charged surface: 336.598	Negative charged surface: 272.261	Volume: 379.625
Hydrophobic surface: 515.241	Hydrophilic surface: 95.313

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 1	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: 0

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Ions/Tautomers related molecules: no related molecules available.