MMsINC Database Search


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MMsINC code: MMs01017603

Type: Neutral
Formula: C₂₁H₂₀N₂O₃

SMILES:

O1c2c(c3c(oc(C(=O)NCc4ncccc4)c3C)cc2)C=CC1(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.1523 kcal/mol

Physical Properties
Molecular Weight: 348.402 g/mol	logS: -5.28543	SlogP: 4.51682	Reactive groups: 0

Topological Properties
Globularity: 0.0371286	Sterimol/B1: 2.0722	Sterimol/B2: 3.31355	Sterimol/B3: 3.83903
Sterimol/B4: 7.41791	Sterimol/L: 19.0191

Surface and Volume Properties
Accessible surface: 626.597	Positive charged surface: 406.544	Negative charged surface: 214.931	Volume: 338.375
Hydrophobic surface: 507.579	Hydrophilic surface: 119.018

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.