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MMsINC code: MMs02807870

Type: Ionized
Formula: C₂₀H₃₂N₂O₂+2

SMILES:

O(C)c1cc(OC)ccc1C[NH+]1CC[NH+](CC1)CC1CCC=CC1

InChI:

InChI=1/C20H30N2O2/c1-23-19-9-8-18(20(14-19)24-2)16-22-12-10-21(11-13-22)15-17-6-4-3-5-7-17/h3-4,8-9,14,17H,5-7,10-13,15-16H2,1-2H3/p+2/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.804 kcal/mol

Physical Properties
Molecular Weight: 332.488 g/mol	logS: -2.36509	SlogP: 0.6099	Reactive groups: 0

Topological Properties
Globularity: 0.0560788	Sterimol/B1: 2.62738	Sterimol/B2: 3.80233	Sterimol/B3: 5.18545
Sterimol/B4: 5.38538	Sterimol/L: 20.0999

Surface and Volume Properties
Accessible surface: 636.42	Positive charged surface: 538.296	Negative charged surface: 98.1242	Volume: 361.375
Hydrophobic surface: 564.503	Hydrophilic surface: 71.917

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs02807869
PUBCHEM-ZINC01456842