MMsINC Database Search


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MMsINC code: MMs00500660

Type: Neutral
Formula: C₂₁H₁₈N₂O₂

SMILES:

OC1(N(Cc2cccnc2)C(=O)c2c1cccc2)Cc1ccccc1

InChI:

InChI=1/C21H18N2O2/c24-20-18-10-4-5-11-19(18)21(25,13-16-7-2-1-3-8-16)23(20)15-17-9-6-12-22-14-17/h1-12,14,25H,13,15H2/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.9363 kcal/mol

Physical Properties
Molecular Weight: 330.387 g/mol	logS: -3.73997	SlogP: 3.70327	Reactive groups: 0

Topological Properties
Globularity: 0.129163	Sterimol/B1: 3.15767	Sterimol/B2: 3.35218	Sterimol/B3: 4.04212
Sterimol/B4: 8.4667	Sterimol/L: 14.0988

Surface and Volume Properties
Accessible surface: 545.371	Positive charged surface: 336.582	Negative charged surface: 208.789	Volume: 321.875
Hydrophobic surface: 472.121	Hydrophilic surface: 73.25

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.