MMsINC Database Search


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MMsINC code: MMs01905027

Type: Neutral
Formula: C₂₁H₂₃N₃O₃

SMILES:

O(CC(=O)N\N=C/1\c2c(N(CCCC)C\1=O)cccc2)c1ccc(cc1)C

InChI:

InChI=1/C21H23N3O3/c1-3-4-13-24-18-8-6-5-7-17(18)20(21(24)26)23-22-19(25)14-27-16-11-9-15(2)10-12-16/h5-12H,3-4,13-14H2,1-2H3,(H,22,25)/b23-20+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.473 kcal/mol

Physical Properties
Molecular Weight: 365.433 g/mol	logS: -5.67683	SlogP: 3.04102	Reactive groups: 0

Topological Properties
Globularity: 0.0182556	Sterimol/B1: 2.18976	Sterimol/B2: 3.32651	Sterimol/B3: 4.67321
Sterimol/B4: 6.90101	Sterimol/L: 22.3453

Surface and Volume Properties
Accessible surface: 681.253	Positive charged surface: 412.685	Negative charged surface: 268.568	Volume: 358.375
Hydrophobic surface: 539.824	Hydrophilic surface: 141.429

Pharmacophoric Properties
Hydrogen bond donors: 1	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.