MMsINC Database Search


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MMsINC code: MMs01016904

Type: Neutral
Formula: C₂₁H₂₀N₂O₃

SMILES:

O=C1N(N=C(C=C1)c1cc(ccc1C)C)Cc1ccc(cc1)C(OC)=O

InChI:

InChI=1/C21H20N2O3/c1-14-4-5-15(2)18(12-14)19-10-11-20(24)23(22-19)13-16-6-8-17(9-7-16)21(25)26-3/h4-12H,13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.919 kcal/mol

Physical Properties
Molecular Weight: 348.402 g/mol	logS: -5.71519	SlogP: 3.65914	Reactive groups: 0

Topological Properties
Globularity: 0.0644349	Sterimol/B1: 2.07881	Sterimol/B2: 3.59823	Sterimol/B3: 4.20773
Sterimol/B4: 9.40957	Sterimol/L: 17.5322

Surface and Volume Properties
Accessible surface: 625.166	Positive charged surface: 394.307	Negative charged surface: 230.859	Volume: 340.625
Hydrophobic surface: 537.128	Hydrophilic surface: 88.038

Pharmacophoric Properties
Hydrogen bond donors: 0	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.