MMsINC Database Search


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MMsINC code: MMs02819360

Type: Neutral
Formula: C₁₇H₂₀N₂O₃

SMILES:

O(C(C)(C)C)C(=O)N1Cc2c(nc3c(c2)cccc3)C1CO

InChI:

InChI=1/C17H20N2O3/c1-17(2,3)22-16(21)19-9-12-8-11-6-4-5-7-13(11)18-15(12)14(19)10-20/h4-8,14,20H,9-10H2,1-3H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.6272 kcal/mol

Physical Properties
Molecular Weight: 300.358 g/mol	logS: -3.14479	SlogP: 3.3808	Reactive groups: 0

Topological Properties
Globularity: 0.0542203	Sterimol/B1: 2.18105	Sterimol/B2: 4.1509	Sterimol/B3: 4.74245
Sterimol/B4: 5.15767	Sterimol/L: 16.391

Surface and Volume Properties
Accessible surface: 550.842	Positive charged surface: 372.879	Negative charged surface: 172.653	Volume: 292.125
Hydrophobic surface: 418.477	Hydrophilic surface: 132.365

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.