MMsINC Database Search


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MMsINC code: MMs03019704

Type: Ionized
Formula: C₂₂H₃₂N₂O+2

SMILES:

OC(C(Cc1ccccc1)C[NH+]1CC[NH+](CC1)C)(C)c1ccccc1

InChI:

InChI=1/C22H30N2O/c1-22(25,20-11-7-4-8-12-20)21(17-19-9-5-3-6-10-19)18-24-15-13-23(2)14-16-24/h3-12,21,25H,13-18H2,1-2H3/p+2/t21-,22+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.467 kcal/mol

Physical Properties
Molecular Weight: 340.511 g/mol	logS: -3.28465	SlogP: 0.47767	Reactive groups: 0

Topological Properties
Globularity: 0.18189	Sterimol/B1: 3.27479	Sterimol/B2: 4.11914	Sterimol/B3: 4.7264
Sterimol/B4: 6.5586	Sterimol/L: 15.9224

Surface and Volume Properties
Accessible surface: 592.805	Positive charged surface: 452.009	Negative charged surface: 140.796	Volume: 375.5
Hydrophobic surface: 498.849	Hydrophilic surface: 93.956

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

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:

MMs03019703
PUBCHEM-ZINC03603562