MMsINC Database Search


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MMsINC code: MMs01835141

Type: Neutral
Formula: C₂₂H₂₃N₃O₃

SMILES:

O(C)c1cc2CCN3C(=CC(=NC3=O)Nc3cccc(C)c3C)c2cc1OC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.798 kcal/mol

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

Topological Properties
Globularity: 0.0193043	Sterimol/B1: 3.10481	Sterimol/B2: 3.14317	Sterimol/B3: 5.40626
Sterimol/B4: 6.25876	Sterimol/L: 19.4417

Surface and Volume Properties
Accessible surface: 645.72	Positive charged surface: 457.438	Negative charged surface: 188.282	Volume: 364
Hydrophobic surface: 563.301	Hydrophilic surface: 82.419

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.