MMsINC Database Search


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MMsINC code: MMs00883803

Type: Neutral
Formula: C₁₉H₂₂N₂O

SMILES:

O(CCCn1c2cc(C)c(cc2nc1)C)c1cc(ccc1)C

InChI:

InChI=1/C19H22N2O/c1-14-6-4-7-17(10-14)22-9-5-8-21-13-20-18-11-15(2)16(3)12-19(18)21/h4,6-7,10-13H,5,8-9H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.2243 kcal/mol

Physical Properties
Molecular Weight: 294.398 g/mol	logS: -5.16684	SlogP: 4.69706	Reactive groups: 0

Topological Properties
Globularity: 0.0570334	Sterimol/B1: 2.52978	Sterimol/B2: 3.02637	Sterimol/B3: 5.4163
Sterimol/B4: 6.84465	Sterimol/L: 18.2796

Surface and Volume Properties
Accessible surface: 590.672	Positive charged surface: 384.466	Negative charged surface: 206.206	Volume: 310.5
Hydrophobic surface: 556.235	Hydrophilic surface: 34.437

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.