MMsINC Database Search


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MMsINC code: MMs00713945

Type: Neutral
Formula: C₂₀H₂₃N₃O₂

SMILES:

O(CC(=O)NC(C)c1nc2c(n1CCC)cccc2)c1ccccc1

InChI:

InChI=1/C20H23N3O2/c1-3-13-23-18-12-8-7-11-17(18)22-20(23)15(2)21-19(24)14-25-16-9-5-4-6-10-16/h4-12,15H,3,13-14H2,1-2H3,(H,21,24)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.2325 kcal/mol

Physical Properties
Molecular Weight: 337.423 g/mol	logS: -4.37745	SlogP: 4.0644	Reactive groups: 0

Topological Properties
Globularity: 0.0857268	Sterimol/B1: 1.969	Sterimol/B2: 2.42988	Sterimol/B3: 6.03924
Sterimol/B4: 9.3235	Sterimol/L: 18.3563

Surface and Volume Properties
Accessible surface: 645.281	Positive charged surface: 396.113	Negative charged surface: 249.168	Volume: 341
Hydrophobic surface: 536.325	Hydrophilic surface: 108.956

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.