MMsINC Database Search


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MMsINC code: MMs03028880

Type: Ionized
Formula: C₂₃H₃₃N₂+

SMILES:

[NH+](CCCN1CC(CCc2c1cccc2)c1ccccc1)(CC)CC

InChI:

InChI=1/C23H32N2/c1-3-24(4-2)17-10-18-25-19-22(20-11-6-5-7-12-20)16-15-21-13-8-9-14-23(21)25/h5-9,11-14,22H,3-4,10,15-19H2,1-2H3/p+1/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.7792 kcal/mol

Physical Properties
Molecular Weight: 337.531 g/mol	logS: -4.13155	SlogP: 3.53777	Reactive groups: 0

Topological Properties
Globularity: 0.147736	Sterimol/B1: 2.79228	Sterimol/B2: 3.8506	Sterimol/B3: 4.34831
Sterimol/B4: 10.9521	Sterimol/L: 15.2248

Surface and Volume Properties
Accessible surface: 661.883	Positive charged surface: 464.646	Negative charged surface: 197.237	Volume: 383.75
Hydrophobic surface: 595.114	Hydrophilic surface: 66.769

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

search links for this molecule:

Parent related molecule:

MMs03028879
PUBCHEM-ZINC03634407