MMsINC Database Search


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MMsINC code: MMs01449007

Type: Neutral
Formula: C₂₁H₂₃N₃O₂

SMILES:

O=C(NCC(=O)NCCc1c2c([nH]c1)cccc2)c1cc(cc(c1)C)C

InChI:

InChI=1/C21H23N3O2/c1-14-9-15(2)11-17(10-14)21(26)24-13-20(25)22-8-7-16-12-23-19-6-4-3-5-18(16)19/h3-6,9-12,23H,7-8,13H2,1-2H3,(H,22,25)(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.8432 kcal/mol

Physical Properties
Molecular Weight: 349.434 g/mol	logS: -4.77069	SlogP: 2.87341	Reactive groups: 0

Topological Properties
Globularity: 0.0426684	Sterimol/B1: 2.1257	Sterimol/B2: 3.37248	Sterimol/B3: 5.48654
Sterimol/B4: 7.31783	Sterimol/L: 20.6295

Surface and Volume Properties
Accessible surface: 670.359	Positive charged surface: 415.697	Negative charged surface: 249.7	Volume: 352.875
Hydrophobic surface: 527.723	Hydrophilic surface: 142.636

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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.