MMsINC Database Search


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MMsINC code: MMs01958389

Type: Neutral
Formula: C₂₅H₁₅ClN₂O₂

SMILES:

Clc1ccc(cc1)COc1cc2c3c4n(c2cc1)C(=O)c1c(-c4ncc3)cccc1

InChI:

InChI=1/C25H15ClN2O2/c26-16-7-5-15(6-8-16)14-30-17-9-10-22-21(13-17)19-11-12-27-23-18-3-1-2-4-20(18)25(29)28(22)24(19)23/h1-13H,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.278 kcal/mol

Physical Properties
Molecular Weight: 410.86 g/mol	logS: -7.61479	SlogP: 6.3572	Reactive groups: 0

Topological Properties
Globularity: 0.0220164	Sterimol/B1: 3.61872	Sterimol/B2: 3.61929	Sterimol/B3: 4.21285
Sterimol/B4: 6.39199	Sterimol/L: 21.7113

Surface and Volume Properties
Accessible surface: 658.107	Positive charged surface: 315.681	Negative charged surface: 324.923	Volume: 371.375
Hydrophobic surface: 599.563	Hydrophilic surface: 58.544

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0

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Ions/Tautomers related molecules: no related molecules available.