MMsINC Database Search


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MMsINC code: MMs03214880

Type: Ionized
Formula: C₂₃H₃₂N₂O+2

SMILES:

Oc1cc(ccc1)CC([NH+]1CC[NH+](CC1)CC=C(C)C)c1ccccc1

InChI:

InChI=1/C23H30N2O/c1-19(2)11-12-24-13-15-25(16-14-24)23(21-8-4-3-5-9-21)18-20-7-6-10-22(26)17-20/h3-11,17,23,26H,12-16,18H2,1-2H3/p+2/t23-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.688 kcal/mol

Physical Properties
Molecular Weight: 352.522 g/mol	logS: -3.87873	SlogP: 1.52107	Reactive groups: 0

Topological Properties
Globularity: 0.084509	Sterimol/B1: 2.20082	Sterimol/B2: 5.01387	Sterimol/B3: 5.16016
Sterimol/B4: 6.40442	Sterimol/L: 17.9439

Surface and Volume Properties
Accessible surface: 668.256	Positive charged surface: 477.679	Negative charged surface: 190.578	Volume: 392.75
Hydrophobic surface: 573.358	Hydrophilic surface: 94.898

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
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:

MMs03214879
PUBCHEM-ZINC05158795