MMsINC Database Search


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MMsINC code: MMs00330779

Type: Neutral
Formula: C₂₁H₂₃N₃O₂

SMILES:

OC(c1ccccc1)c1nc2c(n1CC(=O)N1CCCCC1)cccc2

InChI:

InChI=1/C21H23N3O2/c25-19(23-13-7-2-8-14-23)15-24-18-12-6-5-11-17(18)22-21(24)20(26)16-9-3-1-4-10-16/h1,3-6,9-12,20,26H,2,7-8,13-15H2/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.5737 kcal/mol

Physical Properties
Molecular Weight: 349.434 g/mol	logS: -3.89006	SlogP: 3.4924	Reactive groups: 0

Topological Properties
Globularity: 0.157713	Sterimol/B1: 2.25171	Sterimol/B2: 2.36736	Sterimol/B3: 5.67561
Sterimol/B4: 10.808	Sterimol/L: 13.8134

Surface and Volume Properties
Accessible surface: 592.523	Positive charged surface: 377.408	Negative charged surface: 215.115	Volume: 348.125
Hydrophobic surface: 523.414	Hydrophilic surface: 69.109

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.