MMsINC Database Search


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MMsINC code: MMs02531007

Type: Neutral
Formula: C₁₈H₂₀N₂O₃

SMILES:

O1c2cc(ccc2OC1)CN(Cc1ncccc1)C(=O)C(C)C

InChI:

InChI=1/C18H20N2O3/c1-13(2)18(21)20(11-15-5-3-4-8-19-15)10-14-6-7-16-17(9-14)23-12-22-16/h3-9,13H,10-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.1433 kcal/mol

Physical Properties
Molecular Weight: 312.369 g/mol	logS: -2.4537	SlogP: 3.5279	Reactive groups: 0

Topological Properties
Globularity: 0.0949206	Sterimol/B1: 2.16342	Sterimol/B2: 3.23338	Sterimol/B3: 5.09423
Sterimol/B4: 7.9663	Sterimol/L: 15.8881

Surface and Volume Properties
Accessible surface: 552.784	Positive charged surface: 376.304	Negative charged surface: 176.48	Volume: 308.125
Hydrophobic surface: 425.716	Hydrophilic surface: 127.068

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.