MMsINC Database Search


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MMsINC code: MMs00991456

Type: Neutral
Formula: C₂₂H₂₃N₃O₂

SMILES:

O=C1N2C(=Nc3c1ccc(c3)C(=O)N(C)c1ccccc1C)CCCCC2

InChI:

InChI=1/C22H23N3O2/c1-15-8-5-6-9-19(15)24(2)21(26)16-11-12-17-18(14-16)23-20-10-4-3-7-13-25(20)22(17)27/h5-6,8-9,11-12,14H,3-4,7,10,13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.736 kcal/mol

Physical Properties
Molecular Weight: 361.445 g/mol	logS: -4.746	SlogP: 4.33142	Reactive groups: 0

Topological Properties
Globularity: 0.0568412	Sterimol/B1: 2.35846	Sterimol/B2: 2.95334	Sterimol/B3: 5.19667
Sterimol/B4: 6.80279	Sterimol/L: 18.0945

Surface and Volume Properties
Accessible surface: 611.726	Positive charged surface: 398.546	Negative charged surface: 213.179	Volume: 353.875
Hydrophobic surface: 540.52	Hydrophilic surface: 71.206

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.