MMsINC Database Search


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MMsINC code: MMs00839536

Type: Neutral
Formula: C₁₈H₁₇N₃

SMILES:

n1c2c(nc3n(c4c(cc(cc4)C)c13)CCC)cccc2

InChI:

InChI=1/C18H17N3/c1-3-10-21-16-9-8-12(2)11-13(16)17-18(21)20-15-7-5-4-6-14(15)19-17/h4-9,11H,3,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.9509 kcal/mol

Physical Properties
Molecular Weight: 275.355 g/mol	logS: -5.39599	SlogP: 4.72252	Reactive groups: 0

Topological Properties
Globularity: 0.0328284	Sterimol/B1: 2.00868	Sterimol/B2: 2.4392	Sterimol/B3: 3.14607
Sterimol/B4: 10.1451	Sterimol/L: 14.4191

Surface and Volume Properties
Accessible surface: 530.864	Positive charged surface: 330.694	Negative charged surface: 194.609	Volume: 280
Hydrophobic surface: 467.453	Hydrophilic surface: 63.411

Pharmacophoric Properties
Hydrogen bond donors: 0	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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Ions/Tautomers related molecules: no related molecules available.