MMsINC Database Search


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MMsINC code: MMs01178494

Type: Neutral
Formula: C₁₉H₂₄N₂O₂

SMILES:

O1CCCC1C(=O)N(Cc1nc2c(cc1)cccc2)CC(C)C

InChI:

InChI=1/C19H24N2O2/c1-14(2)12-21(19(22)18-8-5-11-23-18)13-16-10-9-15-6-3-4-7-17(15)20-16/h3-4,6-7,9-10,14,18H,5,8,11-13H2,1-2H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.2905 kcal/mol

Physical Properties
Molecular Weight: 312.413 g/mol	logS: -3.59225	SlogP: 3.6648	Reactive groups: 0

Topological Properties
Globularity: 0.0710852	Sterimol/B1: 3.37123	Sterimol/B2: 3.46613	Sterimol/B3: 3.8837
Sterimol/B4: 8.38768	Sterimol/L: 14.5637

Surface and Volume Properties
Accessible surface: 567.281	Positive charged surface: 372.575	Negative charged surface: 189.707	Volume: 322.625
Hydrophobic surface: 473.867	Hydrophilic surface: 93.414

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.