MMsINC Database Search


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MMsINC code: MMs03175624

Type: Neutral
Formula: C₁₄H₁₈N₂O₃

SMILES:

O1C(CO)C(O)CC1n1c2cc(C)c(cc2nc1)C

InChI:

InChI=1/C14H18N2O3/c1-8-3-10-11(4-9(8)2)16(7-15-10)14-5-12(18)13(6-17)19-14/h3-4,7,12-14,17-18H,5-6H2,1-2H3/t12-,13-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.4092 kcal/mol

Physical Properties
Molecular Weight: 262.309 g/mol	logS: -2.61533	SlogP: 1.38934	Reactive groups: 0

Topological Properties
Globularity: 0.0668259	Sterimol/B1: 3.67778	Sterimol/B2: 3.80927	Sterimol/B3: 3.91815
Sterimol/B4: 4.84351	Sterimol/L: 14.7661

Surface and Volume Properties
Accessible surface: 493.802	Positive charged surface: 346.936	Negative charged surface: 146.866	Volume: 251.25
Hydrophobic surface: 360.755	Hydrophilic surface: 133.047

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.