MMsINC Database Search


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MMsINC code: MMs02105462

Type: Tautomer
Formula: C₁₈H₂₁N₃

SMILES:

n1c2c(n(Cc3cc(ccc3C)C)c1NCC)cccc2

InChI:

InChI=1/C18H21N3/c1-4-19-18-20-16-7-5-6-8-17(16)21(18)12-15-11-13(2)9-10-14(15)3/h5-11H,4,12H2,1-3H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.61 kcal/mol

Physical Properties
Molecular Weight: 279.387 g/mol	logS: -5.13974	SlogP: 4.39964	Reactive groups: 0

Topological Properties
Globularity: 0.404454	Sterimol/B1: 2.07999	Sterimol/B2: 4.5219	Sterimol/B3: 5.02398
Sterimol/B4: 10.6441	Sterimol/L: 12.0377

Surface and Volume Properties
Accessible surface: 556.424	Positive charged surface: 356.658	Negative charged surface: 199.766	Volume: 296.875
Hydrophobic surface: 491.627	Hydrophilic surface: 64.797

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

MMs02105461
KEYORGANICS-ZINC01399420