MMsINC Database Search


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MMsINC code: MMs01178445

Type: Neutral
Formula: C₂₂H₂₆N₂O₂

SMILES:

o1cccc1CN(CC1CCCCC1)C(=O)Cc1c2c([nH]c1)cccc2

InChI:

InChI=1/C22H26N2O2/c25-22(13-18-14-23-21-11-5-4-10-20(18)21)24(16-19-9-6-12-26-19)15-17-7-2-1-3-8-17/h4-6,9-12,14,17,23H,1-3,7-8,13,15-16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.3424 kcal/mol

Physical Properties
Molecular Weight: 350.462 g/mol	logS: -5.47023	SlogP: 5.17887	Reactive groups: 0

Topological Properties
Globularity: 0.112665	Sterimol/B1: 2.61472	Sterimol/B2: 5.07967	Sterimol/B3: 5.15466
Sterimol/B4: 7.16135	Sterimol/L: 16.2381

Surface and Volume Properties
Accessible surface: 626.251	Positive charged surface: 395.047	Negative charged surface: 227.594	Volume: 358.375
Hydrophobic surface: 553.003	Hydrophilic surface: 73.248

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.