MMsINC Database Search


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MMsINC code: MMs00079127

Type: Neutral
Formula: C₁₇H₁₈N₂O

SMILES:

o1c2c(nc1-c1ccc(cc1)C(C)(C)C)cc(N)cc2

InChI:

InChI=1/C17H18N2O/c1-17(2,3)12-6-4-11(5-7-12)16-19-14-10-13(18)8-9-15(14)20-16/h4-10H,18H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.1711 kcal/mol

Physical Properties
Molecular Weight: 266.344 g/mol	logS: -6.44101	SlogP: 4.3745	Reactive groups: 0

Topological Properties
Globularity: 0.0267721	Sterimol/B1: 2.37526	Sterimol/B2: 3.60095	Sterimol/B3: 4.31433
Sterimol/B4: 4.87398	Sterimol/L: 16.7087

Surface and Volume Properties
Accessible surface: 515.638	Positive charged surface: 327.261	Negative charged surface: 188.377	Volume: 271.375
Hydrophobic surface: 362.878	Hydrophilic surface: 152.76

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