MMsINC Database Search


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MMsINC code: MMs02792383

Type: Neutral
Formula: C₁₅H₁₆N₂O₂

SMILES:

O=C(NO)c1cc(ccc1)-c1ccc(NCC)cc1

InChI:

InChI=1/C15H16N2O2/c1-2-16-14-8-6-11(7-9-14)12-4-3-5-13(10-12)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)=94.7838 kcal/mol

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

Topological Properties
Globularity: 0.00509371	Sterimol/B1: 2.37521	Sterimol/B2: 2.37575	Sterimol/B3: 3.43791
Sterimol/B4: 5.48127	Sterimol/L: 17.1939

Surface and Volume Properties
Accessible surface: 498.026	Positive charged surface: 282.47	Negative charged surface: 204.986	Volume: 254.125
Hydrophobic surface: 331.089	Hydrophilic surface: 166.937

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.