MMsINC Database Search


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MMsINC code: MMs03074674

Type: Neutral
Formula: C₁₈H₂₀N₂O₂

SMILES:

o1cccc1C(=O)NC(CCc1c2c(n(c1)C)cccc2)C

InChI:

InChI=1/C18H20N2O2/c1-13(19-18(21)17-8-5-11-22-17)9-10-14-12-20(2)16-7-4-3-6-15(14)16/h3-8,11-13H,9-10H2,1-2H3,(H,19,21)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.6511 kcal/mol

Physical Properties
Molecular Weight: 296.37 g/mol	logS: -3.82484	SlogP: 3.88157	Reactive groups: 0

Topological Properties
Globularity: 0.0634175	Sterimol/B1: 2.28715	Sterimol/B2: 2.40002	Sterimol/B3: 4.87656
Sterimol/B4: 7.87196	Sterimol/L: 17.0366

Surface and Volume Properties
Accessible surface: 576.243	Positive charged surface: 353.862	Negative charged surface: 218.302	Volume: 304.25
Hydrophobic surface: 495.865	Hydrophilic surface: 80.378

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.