MMsINC Database Search


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MMsINC code: MMs00519461

Type: Neutral
Formula: C₂₁H₁₈N₂O₃

SMILES:

O1C(C(O)(N(Cc2cccnc2)C1=O)c1ccccc1)c1ccccc1

InChI:

InChI=1/C21H18N2O3/c24-20-23(15-16-8-7-13-22-14-16)21(25,18-11-5-2-6-12-18)19(26-20)17-9-3-1-4-10-17/h1-14,19,25H,15H2/t19-,21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.2638 kcal/mol

Physical Properties
Molecular Weight: 346.386 g/mol	logS: -3.78176	SlogP: 4.2938	Reactive groups: 0

Topological Properties
Globularity: 0.171982	Sterimol/B1: 3.221	Sterimol/B2: 4.00938	Sterimol/B3: 4.58734
Sterimol/B4: 5.9991	Sterimol/L: 15.3876

Surface and Volume Properties
Accessible surface: 540.467	Positive charged surface: 337.574	Negative charged surface: 202.892	Volume: 328.75
Hydrophobic surface: 451.865	Hydrophilic surface: 88.602

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.