MMsINC Database Search


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MMsINC code: MMs02670876

Type: Neutral
Formula: C₁₇H₁₆N₂O₂

SMILES:

o1c2c(cc(cc2)CC)c(C)c1C(=O)Nc1cccnc1

InChI:

InChI=1/C17H16N2O2/c1-3-12-6-7-15-14(9-12)11(2)16(21-15)17(20)19-13-5-4-8-18-10-13/h4-10H,3H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.661 kcal/mol

Physical Properties
Molecular Weight: 280.327 g/mol	logS: -4.84459	SlogP: 3.95089	Reactive groups: 0

Topological Properties
Globularity: 0.0211406	Sterimol/B1: 2.13555	Sterimol/B2: 3.50985	Sterimol/B3: 3.95137
Sterimol/B4: 5.04221	Sterimol/L: 18.0355

Surface and Volume Properties
Accessible surface: 536.301	Positive charged surface: 360.751	Negative charged surface: 169.809	Volume: 274.875
Hydrophobic surface: 451.428	Hydrophilic surface: 84.873

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.