MMsINC Database Search


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MMsINC code: MMs01747766

Type: Neutral
Formula: C₂₀H₂₁N₃

SMILES:

n1c2c(nc3n(c4c(c13)cccc4C)CCC(C)C)cccc2

InChI:

InChI=1/C20H21N3/c1-13(2)11-12-23-19-14(3)7-6-8-15(19)18-20(23)22-17-10-5-4-9-16(17)21-18/h4-10,13H,11-12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.464 kcal/mol

Physical Properties
Molecular Weight: 303.409 g/mol	logS: -6.11298	SlogP: 5.35862	Reactive groups: 0

Topological Properties
Globularity: 0.0570404	Sterimol/B1: 2.5724	Sterimol/B2: 3.97668	Sterimol/B3: 5.17078
Sterimol/B4: 6.81694	Sterimol/L: 14.7798

Surface and Volume Properties
Accessible surface: 552.816	Positive charged surface: 342.119	Negative charged surface: 205.387	Volume: 313.375
Hydrophobic surface: 475.446	Hydrophilic surface: 77.37

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

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Ions/Tautomers related molecules: no related molecules available.