MMsINC Database Search


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MMsINC code: MMs01058406

Type: Neutral
Formula: C₁₈H₁₉N₅

SMILES:

n1cnc2n3CCCCc3nc2c1N1CCCc2c1cccc2

InChI:

InChI=1/C18H19N5/c1-2-8-14-13(6-1)7-5-11-22(14)17-16-18(20-12-19-17)23-10-4-3-9-15(23)21-16/h1-2,6,8,12H,3-5,7,9-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.5646 kcal/mol

Physical Properties
Molecular Weight: 305.385 g/mol	logS: -4.23335	SlogP: 3.51324	Reactive groups: 0

Topological Properties
Globularity: 0.204739	Sterimol/B1: 2.46863	Sterimol/B2: 3.96219	Sterimol/B3: 6.02579
Sterimol/B4: 7.0046	Sterimol/L: 14.1571

Surface and Volume Properties
Accessible surface: 539.219	Positive charged surface: 412.524	Negative charged surface: 126.695	Volume: 298.625
Hydrophobic surface: 470.67	Hydrophilic surface: 68.549

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.