MMsINC Database Search


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MMsINC code: MMs00333910

Type: Neutral
Formula: C₁₇H₁₈N₂O₂

SMILES:

o1c2c(nc1-c1cc(N)cc(C)c1O)cc(cc2)C(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.1436 kcal/mol

Physical Properties
Molecular Weight: 282.343 g/mol	logS: -5.72431	SlogP: 4.21442	Reactive groups: 0

Topological Properties
Globularity: 0.0277537	Sterimol/B1: 2.43781	Sterimol/B2: 3.52691	Sterimol/B3: 3.71928
Sterimol/B4: 6.94444	Sterimol/L: 16.1632

Surface and Volume Properties
Accessible surface: 534.969	Positive charged surface: 361.454	Negative charged surface: 173.514	Volume: 280.75
Hydrophobic surface: 368.477	Hydrophilic surface: 166.492

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.