MMsINC Database Search


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MMsINC code: MMs02702772

Type: Neutral
Formula: C₁₉H₁₉N₃

SMILES:

n1c2c(nc3n(c4c(cc(cc4)CC)c13)C(C)C)cccc2

InChI:

InChI=1/C19H19N3/c1-4-13-9-10-17-14(11-13)18-19(22(17)12(2)3)21-16-8-6-5-7-15(16)20-18/h5-12H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.8594 kcal/mol

Physical Properties
Molecular Weight: 289.382 g/mol	logS: -6.03665	SlogP: 4.97647	Reactive groups: 0

Topological Properties
Globularity: 0.0587909	Sterimol/B1: 2.81704	Sterimol/B2: 3.87744	Sterimol/B3: 4.41586
Sterimol/B4: 7.53289	Sterimol/L: 15.3156

Surface and Volume Properties
Accessible surface: 547.775	Positive charged surface: 339.091	Negative charged surface: 202.659	Volume: 299.5
Hydrophobic surface: 447.95	Hydrophilic surface: 99.825

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.