MMsINC Database Search


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MMsINC code: MMs00330262

Type: Neutral
Formula: C₁₇H₁₈N₂O₂

SMILES:

O(C)c1cc(ccc1OC)Cc1nc2c(n1C)cccc2

InChI:

InChI=1/C17H18N2O2/c1-19-14-7-5-4-6-13(14)18-17(19)11-12-8-9-15(20-2)16(10-12)21-3/h4-10H,11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.4222 kcal/mol

Physical Properties
Molecular Weight: 282.343 g/mol	logS: -3.4341	SlogP: 3.54047	Reactive groups: 0

Topological Properties
Globularity: 0.126922	Sterimol/B1: 3.10662	Sterimol/B2: 3.95119	Sterimol/B3: 3.96556
Sterimol/B4: 6.80656	Sterimol/L: 14.7104

Surface and Volume Properties
Accessible surface: 524.832	Positive charged surface: 384.403	Negative charged surface: 140.428	Volume: 284.125
Hydrophobic surface: 487.885	Hydrophilic surface: 36.947

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.