MMsINC Database Search


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MMsINC code: MMs00072026

Type: Neutral
Formula: C₁₈H₂₀N₂O₂

SMILES:

O(C)c1cc(ccc1)C(O)c1nc2c(n1C(C)C)cccc2

InChI:

InChI=1/C18H20N2O2/c1-12(2)20-16-10-5-4-9-15(16)19-18(20)17(21)13-7-6-8-14(11-13)22-3/h4-12,17,21H,1-3H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.9927 kcal/mol

Physical Properties
Molecular Weight: 296.37 g/mol	logS: -3.77413	SlogP: 3.8985	Reactive groups: 0

Topological Properties
Globularity: 0.18412	Sterimol/B1: 2.68923	Sterimol/B2: 3.43083	Sterimol/B3: 5.1964
Sterimol/B4: 7.46776	Sterimol/L: 14.2841

Surface and Volume Properties
Accessible surface: 532.549	Positive charged surface: 335.58	Negative charged surface: 196.969	Volume: 299.25
Hydrophobic surface: 427.253	Hydrophilic surface: 105.296

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.