MMsINC Database Search


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MMsINC code: MMs01178440

Type: Neutral
Formula: C₂₃H₂₂N₂O₂

SMILES:

o1cccc1CN(C(=O)c1cc2c([nH]cc2)cc1)CCCc1ccccc1

InChI:

InChI=1/C23H22N2O2/c26-23(20-10-11-22-19(16-20)12-13-24-22)25(17-21-9-5-15-27-21)14-4-8-18-6-2-1-3-7-18/h1-3,5-7,9-13,15-16,24H,4,8,14,17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.12 kcal/mol

Physical Properties
Molecular Weight: 358.441 g/mol	logS: -5.26553	SlogP: 5.30247	Reactive groups: 0

Topological Properties
Globularity: 0.0715339	Sterimol/B1: 2.95057	Sterimol/B2: 4.17163	Sterimol/B3: 6.35982
Sterimol/B4: 8.16206	Sterimol/L: 15.5547

Surface and Volume Properties
Accessible surface: 635.138	Positive charged surface: 341.463	Negative charged surface: 287.818	Volume: 358
Hydrophobic surface: 542.675	Hydrophilic surface: 92.463

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1

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Ions/Tautomers related molecules: no related molecules available.