MMsINC Database Search


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MMsINC code: MMs00120112

Type: Neutral
Formula: C₁₈H₂₀N₂O₂

SMILES:

O(CC(O)Cn1c2c(nc1C)cccc2)c1ccccc1C

InChI:

InChI=1/C18H20N2O2/c1-13-7-3-6-10-18(13)22-12-15(21)11-20-14(2)19-16-8-4-5-9-17(16)20/h3-10,15,21H,11-12H2,1-2H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.674 kcal/mol

Physical Properties
Molecular Weight: 296.37 g/mol	logS: -3.49353	SlogP: 3.35944	Reactive groups: 0

Topological Properties
Globularity: 0.1014	Sterimol/B1: 2.09547	Sterimol/B2: 3.99183	Sterimol/B3: 6.11694
Sterimol/B4: 6.53858	Sterimol/L: 16.7347

Surface and Volume Properties
Accessible surface: 562.315	Positive charged surface: 343.869	Negative charged surface: 218.446	Volume: 300
Hydrophobic surface: 508.148	Hydrophilic surface: 54.167

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.