MMsINC Database Search


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MMsINC code: MMs03739987

Type: Neutral
Formula: C₂₄H₃₁N₃

SMILES:

n1c2c(CCCCCCCCCC2)c(-c2ccc(cc2)CC)c(C#N)c1N

InChI:

InChI=1/C24H31N3/c1-2-18-13-15-19(16-14-18)23-20-11-9-7-5-3-4-6-8-10-12-22(20)27-24(26)21(23)17-25/h13-16H,2-12H2,1H3,(H2,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=183.795 kcal/mol

Physical Properties
Molecular Weight: 361.533 g/mol	logS: -8.10546	SlogP: 5.98419	Reactive groups: 0

Topological Properties
Globularity: 0.0916596	Sterimol/B1: 3.66385	Sterimol/B2: 3.7145	Sterimol/B3: 4.14781
Sterimol/B4: 8.5121	Sterimol/L: 16.5336

Surface and Volume Properties
Accessible surface: 627.061	Positive charged surface: 434.137	Negative charged surface: 191.329	Volume: 382.25
Hydrophobic surface: 467.093	Hydrophilic surface: 159.968

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.