MMsINC Database Search


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MMsINC code: MMs01058218

Type: Neutral
Formula: C₁₉H₂₃N₅

SMILES:

n1cnc2n3CCCCCc3nc2c1Nc1ccc(cc1)C(C)C

InChI:

InChI=1/C19H23N5/c1-13(2)14-7-9-15(10-8-14)22-18-17-19(21-12-20-18)24-11-5-3-4-6-16(24)23-17/h7-10,12-13H,3-6,11H2,1-2H3,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.8128 kcal/mol

Physical Properties
Molecular Weight: 321.428 g/mol	logS: -5.42289	SlogP: 4.68607	Reactive groups: 0

Topological Properties
Globularity: 0.0294834	Sterimol/B1: 2.50163	Sterimol/B2: 3.43533	Sterimol/B3: 4.30155
Sterimol/B4: 5.73208	Sterimol/L: 18.6154

Surface and Volume Properties
Accessible surface: 589.665	Positive charged surface: 443.464	Negative charged surface: 146.201	Volume: 325.375
Hydrophobic surface: 462.024	Hydrophilic surface: 127.641

Pharmacophoric Properties
Hydrogen bond donors: 1	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.