MMsINC Database Search


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MMsINC code: MMs03136668

Type: Neutral
Formula: C₁₈H₂₁N₃

SMILES:

n1c(CC(CC)C)c(C)c(-c2ccccc2)c(C#N)c1N

InChI:

InChI=1/C18H21N3/c1-4-12(2)10-16-13(3)17(14-8-6-5-7-9-14)15(11-19)18(20)21-16/h5-9,12H,4,10H2,1-3H3,(H2,20,21)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.6354 kcal/mol

Physical Properties
Molecular Weight: 279.387 g/mol	logS: -5.15748	SlogP: 4.09947	Reactive groups: 0

Topological Properties
Globularity: 0.0903703	Sterimol/B1: 2.70096	Sterimol/B2: 2.78264	Sterimol/B3: 4.11844
Sterimol/B4: 7.54553	Sterimol/L: 14.6509

Surface and Volume Properties
Accessible surface: 532.02	Positive charged surface: 335.438	Negative charged surface: 195.489	Volume: 296.5
Hydrophobic surface: 366.181	Hydrophilic surface: 165.839

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.