MMsINC Database Search


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MMsINC code: MMs00329521

Type: Neutral
Formula: C₁₈H₂₂N₂O₂

SMILES:

O=C(C)c1c2c(n(CC(=O)N3CCCCC3)c1C)cccc2

InChI:

InChI=1/C18H22N2O2/c1-13-18(14(2)21)15-8-4-5-9-16(15)20(13)12-17(22)19-10-6-3-7-11-19/h4-5,8-9H,3,6-7,10-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.9348 kcal/mol

Physical Properties
Molecular Weight: 298.386 g/mol	logS: -3.01518	SlogP: 3.43122	Reactive groups: 0

Topological Properties
Globularity: 0.104889	Sterimol/B1: 1.98574	Sterimol/B2: 2.48392	Sterimol/B3: 4.74433
Sterimol/B4: 8.50122	Sterimol/L: 14.8609

Surface and Volume Properties
Accessible surface: 553.155	Positive charged surface: 355.095	Negative charged surface: 193.315	Volume: 305
Hydrophobic surface: 496.487	Hydrophilic surface: 56.668

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.