MMsINC Database Search


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MMsINC code: MMs02498039

Type: Tautomer
Formula: C₁₇H₁₉N₃

SMILES:

n1c2c(cccc2)c(NCCNCC)c2c1cccc2

InChI:

InChI=1/C17H19N3/c1-2-18-11-12-19-17-13-7-3-5-9-15(13)20-16-10-6-4-8-14(16)17/h3-10,18H,2,11-12H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.95 kcal/mol

Physical Properties
Molecular Weight: 265.36 g/mol	logS: -3.71071	SlogP: 3.4094	Reactive groups: 0

Topological Properties
Globularity: 0.0546311	Sterimol/B1: 2.21895	Sterimol/B2: 4.0546	Sterimol/B3: 5.95737
Sterimol/B4: 6.11172	Sterimol/L: 14.7052

Surface and Volume Properties
Accessible surface: 531.059	Positive charged surface: 348.189	Negative charged surface: 174.597	Volume: 278.375
Hydrophobic surface: 446.313	Hydrophilic surface: 84.746

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Parent related molecule:

MMs02498038
NCID-ZINC05807766