MMsINC Database Search


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MMsINC code: MMs03034360

Type: Neutral
Formula: C₁₅H₂₀N₂O₂

SMILES:

OC(=O)C(N)Cc1c2c(n(c1)C(C)(C)C)cccc2

InChI:

InChI=1/C15H20N2O2/c1-15(2,3)17-9-10(8-12(16)14(18)19)11-6-4-5-7-13(11)17/h4-7,9,12H,8,16H2,1-3H3,(H,18,19)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.835 kcal/mol

Physical Properties
Molecular Weight: 260.337 g/mol	logS: -2.27265	SlogP: 2.66217	Reactive groups: 0

Topological Properties
Globularity: 0.100173	Sterimol/B1: 1.969	Sterimol/B2: 3.4319	Sterimol/B3: 3.73325
Sterimol/B4: 8.539	Sterimol/L: 13.1992

Surface and Volume Properties
Accessible surface: 492.321	Positive charged surface: 311.864	Negative charged surface: 176.349	Volume: 264.375
Hydrophobic surface: 299.13	Hydrophilic surface: 193.191

Pharmacophoric Properties
Hydrogen bond donors: 3	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.