MMsINC Database Search


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MMsINC code: MMs01111886

Type: Neutral
Formula: C₁₈H₂₁N₅

SMILES:

n1n(c(C)c(\C=N\c2c(n(nc2C)C)C)c1C)-c1ccccc1

InChI:

InChI=1/C18H21N5/c1-12-17(11-19-18-13(2)20-22(5)15(18)4)14(3)23(21-12)16-9-7-6-8-10-16/h6-11H,1-5H3/b19-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.363 kcal/mol

Physical Properties
Molecular Weight: 307.401 g/mol	logS: -3.04714	SlogP: 3.94928	Reactive groups: 0

Topological Properties
Globularity: 0.0953392	Sterimol/B1: 2.41217	Sterimol/B2: 2.45596	Sterimol/B3: 6.35457
Sterimol/B4: 6.4498	Sterimol/L: 17.7049

Surface and Volume Properties
Accessible surface: 594.307	Positive charged surface: 379.884	Negative charged surface: 214.423	Volume: 318.5
Hydrophobic surface: 548.978	Hydrophilic surface: 45.329

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.