MMsINC Database Search


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MMsINC code: MMs01179092

Type: Neutral
Formula: C₁₉H₂₂N₂O₂

SMILES:

O1CCCC1C(=O)N(C(C)c1ccccc1)Cc1cccnc1

InChI:

InChI=1/C19H22N2O2/c1-15(17-8-3-2-4-9-17)21(14-16-7-5-11-20-13-16)19(22)18-10-6-12-23-18/h2-5,7-9,11,13,15,18H,6,10,12,14H2,1H3/t15-,18+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.1 kcal/mol

Physical Properties
Molecular Weight: 310.397 g/mol	logS: -2.95701	SlogP: 3.7123	Reactive groups: 0

Topological Properties
Globularity: 0.296253	Sterimol/B1: 2.26625	Sterimol/B2: 3.57807	Sterimol/B3: 6.82769
Sterimol/B4: 7.10954	Sterimol/L: 13.0809

Surface and Volume Properties
Accessible surface: 524.509	Positive charged surface: 346.424	Negative charged surface: 178.085	Volume: 309.5
Hydrophobic surface: 446.371	Hydrophilic surface: 78.138

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.