MMsINC Database Search


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MMsINC code: MMs02697197

Type: Neutral
Formula: C₁₈H₂₁N₃

SMILES:

n1c2c(n(CC)c1Nc1c(cccc1C)CC)cccc2

InChI:

InChI=1/C18H21N3/c1-4-14-10-8-9-13(3)17(14)20-18-19-15-11-6-7-12-16(15)21(18)5-2/h6-12H,4-5H2,1-3H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.5208 kcal/mol

Physical Properties
Molecular Weight: 279.387 g/mol	logS: -5.08402	SlogP: 4.93699	Reactive groups: 0

Topological Properties
Globularity: 0.298893	Sterimol/B1: 2.0998	Sterimol/B2: 3.36827	Sterimol/B3: 6.08591
Sterimol/B4: 7.15942	Sterimol/L: 13.882

Surface and Volume Properties
Accessible surface: 527.925	Positive charged surface: 326.92	Negative charged surface: 201.005	Volume: 297.625
Hydrophobic surface: 471.049	Hydrophilic surface: 56.876

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

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Ions/Tautomers related molecules: no related molecules available.