MMsINC Database Search


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MMsINC code: MMs01787577

Type: Neutral
Formula: C₂₂H₂₃N₃O₃

SMILES:

O(C)c1cc2CCN3C(=CC(=NC3=O)Nc3cc(ccc3C)C)c2cc1OC

InChI:

InChI=1/C22H23N3O3/c1-13-5-6-14(2)17(9-13)23-21-12-18-16-11-20(28-4)19(27-3)10-15(16)7-8-25(18)22(26)24-21/h5-6,9-12H,7-8H2,1-4H3,(H,23,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.271 kcal/mol

Physical Properties
Molecular Weight: 377.444 g/mol	logS: -5.21141	SlogP: 4.16381	Reactive groups: 0

Topological Properties
Globularity: 0.0235559	Sterimol/B1: 2.55391	Sterimol/B2: 2.66753	Sterimol/B3: 4.29666
Sterimol/B4: 8.63251	Sterimol/L: 18.6684

Surface and Volume Properties
Accessible surface: 647.917	Positive charged surface: 462.109	Negative charged surface: 185.808	Volume: 363.75
Hydrophobic surface: 568.259	Hydrophilic surface: 79.658

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.