MMsINC Database Search


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MMsINC code: MMs00179596

Type: Neutral
Formula: C₂₀H₂₁N₃O

SMILES:

O(C)c1ccccc1C1n2nc(cc2-c2c(N1)c(cc(c2)C)C)C

InChI:

InChI=1/C20H21N3O/c1-12-9-13(2)19-16(10-12)17-11-14(3)22-23(17)20(21-19)15-7-5-6-8-18(15)24-4/h5-11,20-21H,1-4H3/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.809 kcal/mol

Physical Properties
Molecular Weight: 319.408 g/mol	logS: -4.7022	SlogP: 4.55186	Reactive groups: 0

Topological Properties
Globularity: 0.133998	Sterimol/B1: 4.50136	Sterimol/B2: 4.88503	Sterimol/B3: 5.7764
Sterimol/B4: 6.22004	Sterimol/L: 14.6595

Surface and Volume Properties
Accessible surface: 586.058	Positive charged surface: 387.579	Negative charged surface: 198.48	Volume: 321.25
Hydrophobic surface: 566.51	Hydrophilic surface: 19.548

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.