MMsINC Database Search


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MMsINC code: MMs02908715

Type: Neutral
Formula: C₂₀H₂₁N₃

SMILES:

n1c2c(nc3n(c4c(c13)cccc4)CCCCCC)cccc2

InChI:

InChI=1/C20H21N3/c1-2-3-4-9-14-23-18-13-8-5-10-15(18)19-20(23)22-17-12-7-6-11-16(17)21-19/h5-8,10-13H,2-4,9,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.1479 kcal/mol

Physical Properties
Molecular Weight: 303.409 g/mol	logS: -6.46773	SlogP: 5.5844	Reactive groups: 0

Topological Properties
Globularity: 0.049658	Sterimol/B1: 2.13038	Sterimol/B2: 4.39515	Sterimol/B3: 4.91236
Sterimol/B4: 8.44206	Sterimol/L: 16.4568

Surface and Volume Properties
Accessible surface: 588.355	Positive charged surface: 385.048	Negative charged surface: 198.338	Volume: 314.625
Hydrophobic surface: 526.43	Hydrophilic surface: 61.925

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.