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MMsINC code: MMs02827597

Type: Ionized
Formula: C₂₃H₃₄N₂O+2

SMILES:

O(C(c1ccccc1)c1ccccc1)CC[NH+]1CCC[NH+](CC1)C(C)C

InChI:

InChI=1/C23H32N2O/c1-20(2)25-15-9-14-24(16-17-25)18-19-26-23(21-10-5-3-6-11-21)22-12-7-4-8-13-22/h3-8,10-13,20,23H,9,14-19H2,1-2H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.175 kcal/mol

Physical Properties
Molecular Weight: 354.538 g/mol	logS: -4.02101	SlogP: 1.47	Reactive groups: 0

Topological Properties
Globularity: 0.183535	Sterimol/B1: 2.61558	Sterimol/B2: 4.15295	Sterimol/B3: 5.5253
Sterimol/B4: 7.16142	Sterimol/L: 15.6038

Surface and Volume Properties
Accessible surface: 607.828	Positive charged surface: 453.102	Negative charged surface: 154.726	Volume: 397.25
Hydrophobic surface: 552.194	Hydrophilic surface: 55.634

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

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:

MMs02827596
PUBCHEM-ZINC01854405