MMsINC Database Search


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MMsINC code: MMs01373266

Type: Neutral
Formula: C₂₁H₂₀N₂O₄

SMILES:

O=C1N(NC(=CC1)C(OCC(=O)c1ccc(cc1)CC)=O)c1ccccc1

InChI:

InChI=1/C21H20N2O4/c1-2-15-8-10-16(11-9-15)19(24)14-27-21(26)18-12-13-20(25)23(22-18)17-6-4-3-5-7-17/h3-12,22H,2,13-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.287 kcal/mol

Physical Properties
Molecular Weight: 364.401 g/mol	logS: -5.27696	SlogP: 2.80027	Reactive groups: 0

Topological Properties
Globularity: 0.0150603	Sterimol/B1: 2.17506	Sterimol/B2: 3.86496	Sterimol/B3: 3.99417
Sterimol/B4: 5.72471	Sterimol/L: 21.5803

Surface and Volume Properties
Accessible surface: 653.327	Positive charged surface: 392.641	Negative charged surface: 260.686	Volume: 348.375
Hydrophobic surface: 493.61	Hydrophilic surface: 159.717

Pharmacophoric Properties
Hydrogen bond donors: 1	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.