MMsINC Database Search


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MMsINC code: MMs02907012

Type: Neutral
Formula: C₂₂H₃₁N₃

SMILES:

n1cnc(NC2CCCCCCCCCCC2)cc1-c1ccccc1

InChI:

InChI=1/C22H31N3/c1-2-4-6-11-15-20(16-12-7-5-3-1)25-22-17-21(23-18-24-22)19-13-9-8-10-14-19/h8-10,13-14,17-18,20H,1-7,11-12,15-16H2,(H,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.737 kcal/mol

Physical Properties
Molecular Weight: 337.511 g/mol	logS: -7.3531	SlogP: 6.2288	Reactive groups: 0

Topological Properties
Globularity: 0.149651	Sterimol/B1: 3.72273	Sterimol/B2: 4.90382	Sterimol/B3: 4.94694
Sterimol/B4: 5.92728	Sterimol/L: 16.7559

Surface and Volume Properties
Accessible surface: 604.764	Positive charged surface: 418.464	Negative charged surface: 181.121	Volume: 366.75
Hydrophobic surface: 544.034	Hydrophilic surface: 60.73

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.