MMsINC Database Search


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MMsINC code: MMs03154277

Type: Neutral
Formula: C₂₀H₂₃N₃O

SMILES:

O(CCn1c(cnc1NCc1cc(ccc1)C)-c1ccccc1)C

InChI:

InChI=1/C20H23N3O/c1-16-7-6-8-17(13-16)14-21-20-22-15-19(23(20)11-12-24-2)18-9-4-3-5-10-18/h3-10,13,15H,11-12,14H2,1-2H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.0963 kcal/mol

Physical Properties
Molecular Weight: 321.424 g/mol	logS: -5.06095	SlogP: 4.64982	Reactive groups: 0

Topological Properties
Globularity: 0.0579326	Sterimol/B1: 2.15557	Sterimol/B2: 5.34579	Sterimol/B3: 5.46085
Sterimol/B4: 5.697	Sterimol/L: 17.3684

Surface and Volume Properties
Accessible surface: 626.458	Positive charged surface: 431.197	Negative charged surface: 195.261	Volume: 336.625
Hydrophobic surface: 581.538	Hydrophilic surface: 44.92

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

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Ions/Tautomers related molecules: no related molecules available.