MMsINC Database Search


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MMsINC code: MMs00246273

Type: Tautomer
Formula: C₂₀H₂₉N₅

SMILES:

n1nnn(CCc2ccccc2)c1CN1CC2(CCCCC2)CCC1

InChI:

InChI=1/C20H29N5/c1-3-8-18(9-4-1)10-15-25-19(21-22-23-25)16-24-14-7-13-20(17-24)11-5-2-6-12-20/h1,3-4,8-9H,2,5-7,10-17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.9827 kcal/mol

Physical Properties
Molecular Weight: 339.487 g/mol	logS: -3.36342	SlogP: 3.99487	Reactive groups: 0

Topological Properties
Globularity: 0.102042	Sterimol/B1: 2.59886	Sterimol/B2: 3.47081	Sterimol/B3: 4.56981
Sterimol/B4: 8.54439	Sterimol/L: 16.4953

Surface and Volume Properties
Accessible surface: 600.211	Positive charged surface: 379.869	Negative charged surface: 186.108	Volume: 350.5
Hydrophobic surface: 549.815	Hydrophilic surface: 50.396

Pharmacophoric Properties
Hydrogen bond donors: 0	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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Parent related molecule:

MMs00246272
ASINEX-ZINC01360757