MMsINC Database Search


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MMsINC code: MMs00943594

Type: Neutral
Formula: C₂₁H₂₃N₃O₃

SMILES:

O(C)c1ccc(cc1)C1=NN(CC(=O)N(Cc2ccccc2)C)C(=O)CC1

InChI:

InChI=1/C21H23N3O3/c1-23(14-16-6-4-3-5-7-16)21(26)15-24-20(25)13-12-19(22-24)17-8-10-18(27-2)11-9-17/h3-11H,12-15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.844 kcal/mol

Physical Properties
Molecular Weight: 365.433 g/mol	logS: -3.7606	SlogP: 2.9467	Reactive groups: 0

Topological Properties
Globularity: 0.0660416	Sterimol/B1: 2.22577	Sterimol/B2: 2.60062	Sterimol/B3: 5.86936
Sterimol/B4: 7.1759	Sterimol/L: 20.1434

Surface and Volume Properties
Accessible surface: 659.954	Positive charged surface: 449.937	Negative charged surface: 210.017	Volume: 360.375
Hydrophobic surface: 576.209	Hydrophilic surface: 83.745

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.