MMsINC Database Search


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MMsINC code: MMs03474309

Type: Neutral
Formula: C₂₀H₂₃N₃O

SMILES:

O(C)c1cc(ccc1)-c1c2CC(CCc2nc(N)c1C#N)CCC

InChI:

InChI=1/C20H23N3O/c1-3-5-13-8-9-18-16(10-13)19(17(12-21)20(22)23-18)14-6-4-7-15(11-14)24-2/h4,6-7,11,13H,3,5,8-10H2,1-2H3,(H2,22,23)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.1961 kcal/mol

Physical Properties
Molecular Weight: 321.424 g/mol	logS: -5.62104	SlogP: 4.11602	Reactive groups: 0

Topological Properties
Globularity: 0.084512	Sterimol/B1: 2.46386	Sterimol/B2: 3.204	Sterimol/B3: 4.38424
Sterimol/B4: 9.90426	Sterimol/L: 14.9507

Surface and Volume Properties
Accessible surface: 590.89	Positive charged surface: 423.759	Negative charged surface: 166.315	Volume: 327.625
Hydrophobic surface: 419.868	Hydrophilic surface: 171.022

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.