MMsINC Database Search


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MMsINC code: MMs01038808

Type: Neutral
Formula: C₂₂H₂₉N₃O₂

SMILES:

O=C1N(C)C(=O)N(c2c1c(n(c2)C(C)(C)C)-c1ccc(cc1)C(C)(C)C)C

InChI:

InChI=1/C22H29N3O2/c1-21(2,3)15-11-9-14(10-12-15)18-17-16(13-25(18)22(4,5)6)23(7)20(27)24(8)19(17)26/h9-13H,1-8H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.007 kcal/mol

Physical Properties
Molecular Weight: 367.493 g/mol	logS: -5.45954	SlogP: 5.1609	Reactive groups: 0

Topological Properties
Globularity: 0.091157	Sterimol/B1: 2.86591	Sterimol/B2: 4.39252	Sterimol/B3: 5.89474
Sterimol/B4: 6.66625	Sterimol/L: 15.9018

Surface and Volume Properties
Accessible surface: 622.534	Positive charged surface: 453.752	Negative charged surface: 168.782	Volume: 377.25
Hydrophobic surface: 457.952	Hydrophilic surface: 164.582

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.