MMsINC Database Search


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MMsINC code: MMs00093064

Type: Neutral
Formula: C₁₇H₁₈N₂O

SMILES:

OC(C)c1nc2c(n1Cc1ccc(cc1)C)cccc2

InChI:

InChI=1/C17H18N2O/c1-12-7-9-14(10-8-12)11-19-16-6-4-3-5-15(16)18-17(19)13(2)20/h3-10,13,20H,11H2,1-2H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.097 kcal/mol

Physical Properties
Molecular Weight: 266.344 g/mol	logS: -3.87046	SlogP: 3.80822	Reactive groups: 0

Topological Properties
Globularity: 0.145295	Sterimol/B1: 2.34869	Sterimol/B2: 4.17265	Sterimol/B3: 4.97404
Sterimol/B4: 6.74146	Sterimol/L: 13.3326

Surface and Volume Properties
Accessible surface: 499.326	Positive charged surface: 298.145	Negative charged surface: 201.181	Volume: 276.875
Hydrophobic surface: 405.476	Hydrophilic surface: 93.85

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.