MMsINC Database Search


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MMsINC code: MMs00496333

Type: Neutral
Formula: C₁₅H₂₀N₂O₃

SMILES:

O=C1CC(N(OC(=O)c2ncccc2)C(C1)(C)C)(C)C

InChI:

InChI=1/C15H20N2O3/c1-14(2)9-11(18)10-15(3,4)17(14)20-13(19)12-7-5-6-8-16-12/h5-8H,9-10H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.6376 kcal/mol

Physical Properties
Molecular Weight: 276.336 g/mol	logS: -1.98713	SlogP: 2.3755	Reactive groups: 0

Topological Properties
Globularity: 0.182954	Sterimol/B1: 2.68647	Sterimol/B2: 2.97334	Sterimol/B3: 4.89067
Sterimol/B4: 6.60688	Sterimol/L: 14.2445

Surface and Volume Properties
Accessible surface: 485.464	Positive charged surface: 304.567	Negative charged surface: 180.898	Volume: 270.75
Hydrophobic surface: 361.479	Hydrophilic surface: 123.985

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.