MMsINC Database Search


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MMsINC code: MMs00117583

Type: Neutral
Formula: C₂₁H₁₆N₂O₂

SMILES:

o1c2c(nc1-c1ccc(\N=C\c3cccc(C)c3O)cc1)cccc2

InChI:

InChI=1/C21H16N2O2/c1-14-5-4-6-16(20(14)24)13-22-17-11-9-15(10-12-17)21-23-18-7-2-3-8-19(18)25-21/h2-13,24H,1H3/b22-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.3486 kcal/mol

Physical Properties
Molecular Weight: 328.371 g/mol	logS: -6.42381	SlogP: 5.25942	Reactive groups: 0

Topological Properties
Globularity: 0.0151996	Sterimol/B1: 2.36355	Sterimol/B2: 2.55797	Sterimol/B3: 3.40322
Sterimol/B4: 5.91613	Sterimol/L: 20.0066

Surface and Volume Properties
Accessible surface: 603.165	Positive charged surface: 359.186	Negative charged surface: 243.98	Volume: 323.5
Hydrophobic surface: 520.768	Hydrophilic surface: 82.397

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.