MMsINC Database Search


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MMsINC code: MMs01167951

Type: Ionized
Formula: C₂₀H₂₉N₂O₂+

SMILES:

o1c(ccc1C)CN(C(=O)C[NH2+]C(CC)C)CCc1ccccc1

InChI:

InChI=1/C20H28N2O2/c1-4-16(2)21-14-20(23)22(15-19-11-10-17(3)24-19)13-12-18-8-6-5-7-9-18/h5-11,16,21H,4,12-15H2,1-3H3/p+1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.2224 kcal/mol

Physical Properties
Molecular Weight: 329.464 g/mol	logS: -3.91809	SlogP: 2.78759	Reactive groups: 0

Topological Properties
Globularity: 0.0770104	Sterimol/B1: 2.36255	Sterimol/B2: 2.43819	Sterimol/B3: 5.10515
Sterimol/B4: 10.048	Sterimol/L: 16.5213

Surface and Volume Properties
Accessible surface: 644.518	Positive charged surface: 422.052	Negative charged surface: 222.465	Volume: 357.375
Hydrophobic surface: 562.02	Hydrophilic surface: 82.498

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs01167950
COMGENEX-ZINC04915128