MMsINC Database Search


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MMsINC code: MMs00069340

Type: Neutral
Formula: C₂₁H₁₆N₂O₂

SMILES:

o1c2c(nc1-c1cc(NC(=O)c3cc(ccc3)C)ccc1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.1871 kcal/mol

Physical Properties
Molecular Weight: 328.371 g/mol	logS: -7.14446	SlogP: 5.05552	Reactive groups: 0

Topological Properties
Globularity: 0.0166237	Sterimol/B1: 2.46	Sterimol/B2: 2.48633	Sterimol/B3: 3.69136
Sterimol/B4: 9.34587	Sterimol/L: 17.8973

Surface and Volume Properties
Accessible surface: 608.443	Positive charged surface: 340.692	Negative charged surface: 267.751	Volume: 318.625
Hydrophobic surface: 530.694	Hydrophilic surface: 77.749

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.