MMsINC Database Search


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MMsINC code: MMs02452792

Type: Neutral
Formula: C₁₇H₂₀N₂O₂

SMILES:

O=C1N2C(CC1CC(O)C)c1[nH]c3c(c1CC2)cccc3

InChI:

InChI=1/C17H20N2O2/c1-10(20)8-11-9-15-16-13(6-7-19(15)17(11)21)12-4-2-3-5-14(12)18-16/h2-5,10-11,15,18,20H,6-9H2,1H3/t10-,11+,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.9056 kcal/mol

Physical Properties
Molecular Weight: 284.359 g/mol	logS: -2.48524	SlogP: 2.47997	Reactive groups: 0

Topological Properties
Globularity: 0.0468185	Sterimol/B1: 2.495	Sterimol/B2: 4.08305	Sterimol/B3: 4.20452
Sterimol/B4: 4.94709	Sterimol/L: 16.3197

Surface and Volume Properties
Accessible surface: 517.805	Positive charged surface: 351.328	Negative charged surface: 160.39	Volume: 280.25
Hydrophobic surface: 401.713	Hydrophilic surface: 116.092

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