MMsINC Database Search


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MMsINC code: MMs00713556

Type: Neutral
Formula: C₁₈H₂₀N₂O₃

SMILES:

OC(CNC(C(O)=O)C)Cn1c2c(c3c1cccc3)cccc2

InChI:

InChI=1/C18H20N2O3/c1-12(18(22)23)19-10-13(21)11-20-16-8-4-2-6-14(16)15-7-3-5-9-17(15)20/h2-9,12-13,19,21H,10-11H2,1H3,(H,22,23)/t12-,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.7086 kcal/mol

Physical Properties
Molecular Weight: 312.369 g/mol	logS: -3.30292	SlogP: 2.4845	Reactive groups: 0

Topological Properties
Globularity: 0.0492288	Sterimol/B1: 3.14233	Sterimol/B2: 3.87188	Sterimol/B3: 4.62761
Sterimol/B4: 7.28335	Sterimol/L: 15.6725

Surface and Volume Properties
Accessible surface: 558.61	Positive charged surface: 327.011	Negative charged surface: 221.022	Volume: 306.75
Hydrophobic surface: 408.88	Hydrophilic surface: 149.73

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.