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MMsINC code: MMs02427612

Type: Ionized
Formula: C₂₃H₃₃N₃O₂+2

SMILES:

O1CC[NH+](CC1)CC([NH+]1CCN(CC1)c1ccccc1)COc1ccccc1

InChI:

InChI=1/C23H31N3O2/c1-3-7-21(8-4-1)25-11-13-26(14-12-25)22(19-24-15-17-27-18-16-24)20-28-23-9-5-2-6-10-23/h1-10,22H,11-20H2/p+2/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=182.029 kcal/mol

Physical Properties
Molecular Weight: 383.536 g/mol	logS: -3.34433	SlogP: -0.2458	Reactive groups: 0

Topological Properties
Globularity: 0.15131	Sterimol/B1: 3.21557	Sterimol/B2: 3.87943	Sterimol/B3: 4.47193
Sterimol/B4: 10.5333	Sterimol/L: 16.5428

Surface and Volume Properties
Accessible surface: 688.762	Positive charged surface: 509.974	Negative charged surface: 178.788	Volume: 407.5
Hydrophobic surface: 639.826	Hydrophilic surface: 48.936

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

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Parent related molecule:

MMs02427611
NCID-ZINC05011071