MMsINC Database Search


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MMsINC code: MMs00807181

Type: Neutral
Formula: C₁₉H₂₂N₂O₂

SMILES:

O(Cc1ccccc1)c1ccc(cc1)C(=O)N1CCN(CC1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.202 kcal/mol

Physical Properties
Molecular Weight: 310.397 g/mol	logS: -3.29003	SlogP: 2.9196	Reactive groups: 0

Topological Properties
Globularity: 0.0402698	Sterimol/B1: 2.46571	Sterimol/B2: 3.4235	Sterimol/B3: 3.47449
Sterimol/B4: 6.83452	Sterimol/L: 18.8873

Surface and Volume Properties
Accessible surface: 592.005	Positive charged surface: 413.798	Negative charged surface: 178.207	Volume: 313.625
Hydrophobic surface: 546.77	Hydrophilic surface: 45.235

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00807182
CHEMBRIDGE-ZINC04869401