MMsINC Database Search


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MMsINC code: MMs03310966

Type: Neutral
Formula: C₁₈H₁₈N₂O₃

SMILES:

o1c2c(nc1C(OC(=O)NCC)c1cc(ccc1)C)cccc2

InChI:

InChI=1/C18H18N2O3/c1-3-19-18(21)23-16(13-8-6-7-12(2)11-13)17-20-14-9-4-5-10-15(14)22-17/h4-11,16H,3H2,1-2H3,(H,19,21)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.3062 kcal/mol

Physical Properties
Molecular Weight: 310.353 g/mol	logS: -4.63869	SlogP: 4.06722	Reactive groups: 0

Topological Properties
Globularity: 0.140937	Sterimol/B1: 2.48103	Sterimol/B2: 3.99978	Sterimol/B3: 4.42992
Sterimol/B4: 9.96882	Sterimol/L: 15.9199

Surface and Volume Properties
Accessible surface: 591.12	Positive charged surface: 373.435	Negative charged surface: 217.685	Volume: 303.875
Hydrophobic surface: 480.03	Hydrophilic surface: 111.09

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.