MMsINC Database Search


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MMsINC code: MMs00253506

Type: Neutral
Formula: C₂₁H₂₃N₃O₄

SMILES:

O(C)c1ccc(cc1)CC1(CCc2ccncc2)C(=O)N(C)C(=O)N(C)C1=O

InChI:

InChI=1/C21H23N3O4/c1-23-18(25)21(19(26)24(2)20(23)27,11-8-15-9-12-22-13-10-15)14-16-4-6-17(28-3)7-5-16/h4-7,9-10,12-13H,8,11,14H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.2467 kcal/mol

Physical Properties
Molecular Weight: 381.432 g/mol	logS: -2.91305	SlogP: 2.30224	Reactive groups: 0

Topological Properties
Globularity: 0.153128	Sterimol/B1: 2.11188	Sterimol/B2: 2.60974	Sterimol/B3: 6.72613
Sterimol/B4: 6.78226	Sterimol/L: 17.7883

Surface and Volume Properties
Accessible surface: 610.303	Positive charged surface: 452.36	Negative charged surface: 157.943	Volume: 360.5
Hydrophobic surface: 529.884	Hydrophilic surface: 80.419

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.