MMsINC Database Search


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MMsINC code: MMs00929287

Type: Neutral
Formula: C₂₅H₂₁ClN₂O

SMILES:

Clc1c(cccc1O)C(c1c2c([nH]c1C)cccc2)c1c2c([nH]c1C)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.667 kcal/mol

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

Topological Properties
Globularity: 0.515334	Sterimol/B1: 2.31408	Sterimol/B2: 4.01023	Sterimol/B3: 8.00893
Sterimol/B4: 8.12182	Sterimol/L: 12.6362

Surface and Volume Properties
Accessible surface: 609.999	Positive charged surface: 336.411	Negative charged surface: 271.372	Volume: 379.25
Hydrophobic surface: 511.967	Hydrophilic surface: 98.032

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.