MMsINC Database Search


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MMsINC code: MMs03211371

Type: Ionized
Formula: C₂₁H₂₉N₂+

SMILES:

[NH+](C(CN1c2c(CCc3c1cccc3)cccc2)C)(CC)CC

InChI:

InChI=1/C21H28N2/c1-4-22(5-2)17(3)16-23-20-12-8-6-10-18(20)14-15-19-11-7-9-13-21(19)23/h6-13,17H,4-5,14-16H2,1-3H3/p+1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.092 kcal/mol

Physical Properties
Molecular Weight: 309.477 g/mol	logS: -4.21018	SlogP: 3.23644	Reactive groups: 0

Topological Properties
Globularity: 0.223734	Sterimol/B1: 2.47706	Sterimol/B2: 5.59113	Sterimol/B3: 6.20045
Sterimol/B4: 6.25833	Sterimol/L: 13.4574

Surface and Volume Properties
Accessible surface: 563.546	Positive charged surface: 374.451	Negative charged surface: 189.095	Volume: 350.5
Hydrophobic surface: 496.003	Hydrophilic surface: 67.543

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

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Parent related molecule:

MMs03211370
PUBCHEM-ZINC05139366