MMsINC Database Search


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MMsINC code: MMs02508277

Type: Neutral
Formula: C₁₇H₁₆N₂O₂

SMILES:

O(C)c1cc(c2c(nccc2)c1OC)-c1ccccc1N

InChI:

InChI=1/C17H16N2O2/c1-20-15-10-13(11-6-3-4-8-14(11)18)12-7-5-9-19-16(12)17(15)21-2/h3-10H,18H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.085 kcal/mol

Physical Properties
Molecular Weight: 280.327 g/mol	logS: -4.22144	SlogP: 3.5012	Reactive groups: 0

Topological Properties
Globularity: 0.12892	Sterimol/B1: 2.29126	Sterimol/B2: 3.45299	Sterimol/B3: 3.94082
Sterimol/B4: 9.47382	Sterimol/L: 14.207

Surface and Volume Properties
Accessible surface: 511.697	Positive charged surface: 380.367	Negative charged surface: 127.178	Volume: 275.125
Hydrophobic surface: 442.555	Hydrophilic surface: 69.142

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.