MMsINC Database Search


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MMsINC code: MMs00333804

Type: Neutral
Formula: C₂₀H₂₃N₃O₃

SMILES:

O(C(=O)c1cc(NC(=O)c2ccccc2)c(N2CCN(CC2)C)cc1)C

InChI:

InChI=1/C20H23N3O3/c1-22-10-12-23(13-11-22)18-9-8-16(20(25)26-2)14-17(18)21-19(24)15-6-4-3-5-7-15/h3-9,14H,10-13H2,1-2H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=163.505 kcal/mol

Physical Properties
Molecular Weight: 353.422 g/mol	logS: -3.71074	SlogP: 2.4773	Reactive groups: 0

Topological Properties
Globularity: 0.0695292	Sterimol/B1: 2.0593	Sterimol/B2: 3.53471	Sterimol/B3: 3.6949
Sterimol/B4: 11.6868	Sterimol/L: 15.7018

Surface and Volume Properties
Accessible surface: 633.471	Positive charged surface: 461.243	Negative charged surface: 172.228	Volume: 345.625
Hydrophobic surface: 551.504	Hydrophilic surface: 81.967

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

MMs00333805
ASINEX-ZINC04412466