MMsINC Database Search


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MMsINC code: MMs02875851

Type: Neutral
Formula: C₁₅H₁₆N₂O₂

SMILES:

O=C1NC(=O)CC1c1c2c(n(c1)CCC)cccc2

InChI:

InChI=1/C15H16N2O2/c1-2-7-17-9-12(10-5-3-4-6-13(10)17)11-8-14(18)16-15(11)19/h3-6,9,11H,2,7-8H2,1H3,(H,16,18,19)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.8774 kcal/mol

Physical Properties
Molecular Weight: 256.305 g/mol	logS: -2.598	SlogP: 2.4478	Reactive groups: 0

Topological Properties
Globularity: 0.103391	Sterimol/B1: 2.39054	Sterimol/B2: 3.51911	Sterimol/B3: 3.98122
Sterimol/B4: 8.61196	Sterimol/L: 12.5854

Surface and Volume Properties
Accessible surface: 480.033	Positive charged surface: 287.88	Negative charged surface: 188.113	Volume: 250.75
Hydrophobic surface: 324.679	Hydrophilic surface: 155.354

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.