MMsINC Database Search


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MMsINC code: MMs01751698

Type: Neutral
Formula: C₂₀H₂₃N₅

SMILES:

n1c(c2CCCCc2nc1Nc1nc(c2cc(C)c(cc2n1)C)C)C

InChI:

InChI=1/C20H23N5/c1-11-9-16-14(4)22-20(24-18(16)10-12(11)2)25-19-21-13(3)15-7-5-6-8-17(15)23-19/h9-10H,5-8H2,1-4H3,(H,21,22,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.6253 kcal/mol

Physical Properties
Molecular Weight: 333.439 g/mol	logS: -6.52451	SlogP: 4.27582	Reactive groups: 0

Topological Properties
Globularity: 0.0130004	Sterimol/B1: 2.93607	Sterimol/B2: 2.97288	Sterimol/B3: 3.38441
Sterimol/B4: 5.41582	Sterimol/L: 17.8596

Surface and Volume Properties
Accessible surface: 589.145	Positive charged surface: 409.899	Negative charged surface: 173.936	Volume: 336.25
Hydrophobic surface: 504.739	Hydrophilic surface: 84.406

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.