MMsINC Database Search


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MMsINC code: MMs03739976

Type: Neutral
Formula: C₁₇H₁₉N₃

SMILES:

n1c(C)c(CC)c(-c2ccc(cc2)CC)c(C#N)c1N

InChI:

InChI=1/C17H19N3/c1-4-12-6-8-13(9-7-12)16-14(5-2)11(3)20-17(19)15(16)10-18/h6-9H,4-5H2,1-3H3,(H2,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.631 kcal/mol

Physical Properties
Molecular Weight: 265.36 g/mol	logS: -4.91441	SlogP: 3.63564	Reactive groups: 0

Topological Properties
Globularity: 0.0897158	Sterimol/B1: 3.2769	Sterimol/B2: 3.8719	Sterimol/B3: 5.17713
Sterimol/B4: 5.63743	Sterimol/L: 14.6456

Surface and Volume Properties
Accessible surface: 514.539	Positive charged surface: 328.952	Negative charged surface: 184.463	Volume: 280
Hydrophobic surface: 334.469	Hydrophilic surface: 180.07

Pharmacophoric Properties
Hydrogen bond donors: 1	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.