MMsINC Database Search


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MMsINC code: MMs00904357

Type: Neutral
Formula: C₂₀H₂₃N₃O₂

SMILES:

O(CCCNC(=O)c1cc2nc(n(c2cc1)-c1cc(ccc1)C)C)C

InChI:

InChI=1/C20H23N3O2/c1-14-6-4-7-17(12-14)23-15(2)22-18-13-16(8-9-19(18)23)20(24)21-10-5-11-25-3/h4,6-9,12-13H,5,10-11H2,1-3H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.1654 kcal/mol

Physical Properties
Molecular Weight: 337.423 g/mol	logS: -4.4792	SlogP: 3.40864	Reactive groups: 0

Topological Properties
Globularity: 0.0331702	Sterimol/B1: 2.16736	Sterimol/B2: 2.74701	Sterimol/B3: 5.68642
Sterimol/B4: 7.09922	Sterimol/L: 20.2037

Surface and Volume Properties
Accessible surface: 654.288	Positive charged surface: 447.684	Negative charged surface: 206.604	Volume: 342
Hydrophobic surface: 573.287	Hydrophilic surface: 81.001

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.