MMsINC Database Search


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MMsINC code: MMs00417438

Type: Neutral
Formula: C₁₅H₁₆N₂O₂

SMILES:

O1CCCC1CNC(=O)c1nccc2c1cccc2

InChI:

InChI=1/C15H16N2O2/c18-15(17-10-12-5-3-9-19-12)14-13-6-2-1-4-11(13)7-8-16-14/h1-2,4,6-8,12H,3,5,9-10H2,(H,17,18)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.9872 kcal/mol

Physical Properties
Molecular Weight: 256.305 g/mol	logS: -2.99869	SlogP: 2.1436	Reactive groups: 0

Topological Properties
Globularity: 0.0312927	Sterimol/B1: 3.11408	Sterimol/B2: 3.3787	Sterimol/B3: 3.39927
Sterimol/B4: 6.27921	Sterimol/L: 15.7932

Surface and Volume Properties
Accessible surface: 495.679	Positive charged surface: 344.167	Negative charged surface: 140.441	Volume: 250.5
Hydrophobic surface: 433.677	Hydrophilic surface: 62.002

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.