MMsINC Database Search


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MMsINC code: MMs00837721

Type: Neutral
Formula: C₁₇H₁₆N₂O₂

SMILES:

O=C1NC(=O)c2c3c1ccc(N1CCCCC1)c3ccc2

InChI:

InChI=1/C17H16N2O2/c20-16-12-6-4-5-11-14(19-9-2-1-3-10-19)8-7-13(15(11)12)17(21)18-16/h4-8H,1-3,9-10H2,(H,18,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.9312 kcal/mol

Physical Properties
Molecular Weight: 280.327 g/mol	logS: -4.60016	SlogP: 2.7137	Reactive groups: 0

Topological Properties
Globularity: 0.079175	Sterimol/B1: 2.55192	Sterimol/B2: 3.57464	Sterimol/B3: 3.66948
Sterimol/B4: 7.56598	Sterimol/L: 14.2048

Surface and Volume Properties
Accessible surface: 475.384	Positive charged surface: 302.81	Negative charged surface: 163.142	Volume: 266.875
Hydrophobic surface: 348.06	Hydrophilic surface: 127.324

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