MMsINC Database Search


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MMsINC code: MMs03474418

Type: Neutral
Formula: C₂₀H₂₃N₃O

SMILES:

O(C)c1ccccc1-c1c2CC(CCc2nc(N)c1C#N)CCC

InChI:

InChI=1/C20H23N3O/c1-3-6-13-9-10-17-15(11-13)19(16(12-21)20(22)23-17)14-7-4-5-8-18(14)24-2/h4-5,7-8,13H,3,6,9-11H2,1-2H3,(H2,22,23)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.6225 kcal/mol

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

Topological Properties
Globularity: 0.184216	Sterimol/B1: 4.14821	Sterimol/B2: 4.63712	Sterimol/B3: 5.19836
Sterimol/B4: 7.96497	Sterimol/L: 14.9571

Surface and Volume Properties
Accessible surface: 586.576	Positive charged surface: 421.107	Negative charged surface: 165.182	Volume: 330.875
Hydrophobic surface: 426.682	Hydrophilic surface: 159.894

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.