MMsINC Database Search


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MMsINC code: MMs03145034

Type: Neutral
Formula: C₂₃H₃₁N₃

SMILES:

n1c(CCCCCC)c(CCCCC)c(-c2ccccc2)c(C#N)c1N

InChI:

InChI=1/C23H31N3/c1-3-5-7-12-16-21-19(15-9-6-4-2)22(18-13-10-8-11-14-18)20(17-24)23(25)26-21/h8,10-11,13-14H,3-7,9,12,15-16H2,1-2H3,(H2,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.7905 kcal/mol

Physical Properties
Molecular Weight: 349.522 g/mol	logS: -7.73358	SlogP: 6.05792	Reactive groups: 0

Topological Properties
Globularity: 0.149909	Sterimol/B1: 3.82453	Sterimol/B2: 5.31407	Sterimol/B3: 6.85254
Sterimol/B4: 7.36158	Sterimol/L: 17.2329

Surface and Volume Properties
Accessible surface: 686.326	Positive charged surface: 480.96	Negative charged surface: 204.423	Volume: 386.625
Hydrophobic surface: 507.668	Hydrophilic surface: 178.658

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.