MMsINC Database Search


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MMsINC code: MMs02792551

Type: Neutral
Formula: C₁₅H₁₆N₂O₂

SMILES:

O=C(NO)c1ccccc1-c1ccc(NCC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.775 kcal/mol

Physical Properties
Molecular Weight: 256.305 g/mol	logS: -3.99044	SlogP: 2.9044	Reactive groups: 0

Topological Properties
Globularity: 0.0483873	Sterimol/B1: 2.87517	Sterimol/B2: 3.46007	Sterimol/B3: 4.96153
Sterimol/B4: 5.66061	Sterimol/L: 15.2148

Surface and Volume Properties
Accessible surface: 501.183	Positive charged surface: 314.101	Negative charged surface: 183.549	Volume: 254.125
Hydrophobic surface: 355.074	Hydrophilic surface: 146.109

Pharmacophoric Properties
Hydrogen bond donors: 3	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.