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MMsINC code: MMs00795216

Type: Ionized
Formula: C₂₃H₃₂N₂O₃+2

SMILES:

O(CCC[NH+]1CC[NH+](CC1)Cc1ccccc1)c1ccc(cc1OC)C(=O)C

InChI:

InChI=1/C23H30N2O3/c1-19(26)21-9-10-22(23(17-21)27-2)28-16-6-11-24-12-14-25(15-13-24)18-20-7-4-3-5-8-20/h3-5,7-10,17H,6,11-16,18H2,1-2H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.749 kcal/mol

Physical Properties
Molecular Weight: 384.52 g/mol	logS: -3.66342	SlogP: 0.9167	Reactive groups: 0

Topological Properties
Globularity: 0.0420123	Sterimol/B1: 3.00706	Sterimol/B2: 3.13028	Sterimol/B3: 5.16798
Sterimol/B4: 7.06868	Sterimol/L: 22.2023

Surface and Volume Properties
Accessible surface: 729.295	Positive charged surface: 550.67	Negative charged surface: 178.625	Volume: 405.375
Hydrophobic surface: 634.78	Hydrophilic surface: 94.515

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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:

MMs00795215
CHEMBRIDGE-ZINC04832750