MMsINC Database Search


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MMsINC code: MMs00220735

Type: Neutral
Formula: C₂₁H₂₀N₂O₃

SMILES:

O(C(=O)c1ccccc1NC(=O)c1cc(nc2c1cc(cc2C)C)C)C

InChI:

InChI=1/C21H20N2O3/c1-12-9-13(2)19-16(10-12)17(11-14(3)22-19)20(24)23-18-8-6-5-7-15(18)21(25)26-4/h5-11H,1-4H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.788 kcal/mol

Physical Properties
Molecular Weight: 348.402 g/mol	logS: -5.27292	SlogP: 4.19896	Reactive groups: 0

Topological Properties
Globularity: 0.0424571	Sterimol/B1: 2.32177	Sterimol/B2: 2.78104	Sterimol/B3: 4.20227
Sterimol/B4: 9.4009	Sterimol/L: 16.04

Surface and Volume Properties
Accessible surface: 623.521	Positive charged surface: 408.753	Negative charged surface: 209.176	Volume: 340.125
Hydrophobic surface: 563.949	Hydrophilic surface: 59.572

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.