MMsINC Database Search


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MMsINC code: MMs00701449

Type: Tautomer
Formula: C₁₇H₂₀N₄

SMILES:

n1c2c(n(CCCC)c1NCc1ccncc1)cccc2

InChI:

InChI=1/C17H20N4/c1-2-3-12-21-16-7-5-4-6-15(16)20-17(21)19-13-14-8-10-18-11-9-14/h4-11H,2-3,12-13H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.03 kcal/mol

Physical Properties
Molecular Weight: 280.375 g/mol	logS: -3.65075	SlogP: 4.3763	Reactive groups: 0

Topological Properties
Globularity: 0.0908787	Sterimol/B1: 2.49092	Sterimol/B2: 2.91137	Sterimol/B3: 4.22031
Sterimol/B4: 10.132	Sterimol/L: 15.1046

Surface and Volume Properties
Accessible surface: 568.772	Positive charged surface: 402.125	Negative charged surface: 166.647	Volume: 292.625
Hydrophobic surface: 489.006	Hydrophilic surface: 79.766

Pharmacophoric Properties
Hydrogen bond donors: 1	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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Parent related molecule:

MMs00701448
CHEMBRIDGE-ZINC02073201