MMsINC Database Search


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MMsINC code: MMs00603487

Type: Neutral
Formula: C₂₁H₁₈N₂O₃

SMILES:

Oc1ccc(cc1)C(=O)NNC(=O)C(c1ccccc1)c1ccccc1

InChI:

InChI=1/C21H18N2O3/c24-18-13-11-17(12-14-18)20(25)22-23-21(26)19(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-14,19,24H,(H,22,25)(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.253 kcal/mol

Physical Properties
Molecular Weight: 346.386 g/mol	logS: -4.92538	SlogP: 2.9853	Reactive groups: 0

Topological Properties
Globularity: 0.082291	Sterimol/B1: 2.4103	Sterimol/B2: 3.2678	Sterimol/B3: 5.03658
Sterimol/B4: 8.87284	Sterimol/L: 16.7838

Surface and Volume Properties
Accessible surface: 624.8	Positive charged surface: 335.823	Negative charged surface: 288.977	Volume: 333.875
Hydrophobic surface: 490.324	Hydrophilic surface: 134.476

Pharmacophoric Properties
Hydrogen bond donors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.