MMsINC Database Search


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MMsINC code: MMs00097904

Type: Neutral
Formula: C₁₉H₂₂N₂O

SMILES:

O=C(N(CC)CC)N1c2c(CCc3c1cccc3)cccc2

InChI:

InChI=1/C19H22N2O/c1-3-20(4-2)19(22)21-17-11-7-5-9-15(17)13-14-16-10-6-8-12-18(16)21/h5-12H,3-4,13-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=223.65 kcal/mol

Physical Properties
Molecular Weight: 294.398 g/mol	logS: -3.91339	SlogP: 4.38504	Reactive groups: 0

Topological Properties
Globularity: 0.253212	Sterimol/B1: 2.29339	Sterimol/B2: 4.46529	Sterimol/B3: 6.18691
Sterimol/B4: 6.4362	Sterimol/L: 12.6355

Surface and Volume Properties
Accessible surface: 498.236	Positive charged surface: 326.628	Negative charged surface: 171.608	Volume: 296.625
Hydrophobic surface: 446.739	Hydrophilic surface: 51.497

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.