MMsINC Database Search


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MMsINC code: MMs00579751

Type: Neutral
Formula: C₁₈H₂₀N₂O₃

SMILES:

O=C1CC(Cc2n(ncc12)-c1ccccc1C(OCC)=O)(C)C

InChI:

InChI=1/C18H20N2O3/c1-4-23-17(22)12-7-5-6-8-14(12)20-15-9-18(2,3)10-16(21)13(15)11-19-20/h5-8,11H,4,9-10H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.932 kcal/mol

Physical Properties
Molecular Weight: 312.369 g/mol	logS: -4.00356	SlogP: 3.20407	Reactive groups: 0

Topological Properties
Globularity: 0.107105	Sterimol/B1: 3.4331	Sterimol/B2: 3.50817	Sterimol/B3: 4.78784
Sterimol/B4: 7.49482	Sterimol/L: 14.7647

Surface and Volume Properties
Accessible surface: 552.126	Positive charged surface: 366.788	Negative charged surface: 185.338	Volume: 306.125
Hydrophobic surface: 422.545	Hydrophilic surface: 129.581

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.