MMsINC Database Search


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MMsINC code: MMs00480335

Type: Neutral
Formula: C₁₆H₁₆N₂O₂

SMILES:

OC(=O)c1cccnc1N1CCCC1c1ccccc1

InChI:

InChI=1/C16H16N2O2/c19-16(20)13-8-4-10-17-15(13)18-11-5-9-14(18)12-6-2-1-3-7-12/h1-4,6-8,10,14H,5,9,11H2,(H,19,20)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.07 kcal/mol

Physical Properties
Molecular Weight: 268.316 g/mol	logS: -2.65509	SlogP: 3.2168	Reactive groups: 0

Topological Properties
Globularity: 0.391165	Sterimol/B1: 2.50844	Sterimol/B2: 3.71699	Sterimol/B3: 4.65947
Sterimol/B4: 7.537	Sterimol/L: 11.7211

Surface and Volume Properties
Accessible surface: 482.805	Positive charged surface: 327.511	Negative charged surface: 155.294	Volume: 262.125
Hydrophobic surface: 402.073	Hydrophilic surface: 80.732

Pharmacophoric Properties
Hydrogen bond donors: 2	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.