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NCID-ZINC01687291

MMsINC code: MMs02320011

Type: Ionized
Formula: C₂₄H₃₂N₂O₃+2

SMILES:

O1CC[NH+](CC1)C(C([NH+]1CCOCC1)C(=O)c1ccccc1)c1cc(ccc1)C

InChI:

InChI=1/C24H30N2O3/c1-19-6-5-9-21(18-19)22(25-10-14-28-15-11-25)23(26-12-16-29-17-13-26)24(27)20-7-3-2-4-8-20/h2-9,18,22-23H,10-17H2,1H3/p+2/t22-,23-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=180.798 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 396.531 g/mol	logS: -4.26157	SlogP: 0.21332	Reactive groups: 0

Topological Properties
Globularity: 0.760357	Sterimol/B1: 2.7953	Sterimol/B2: 5.82746	Sterimol/B3: 7.37069
Sterimol/B4: 9.88359	Sterimol/L: 13.4333

Surface and Volume Properties
Accessible surface: 650.27	Positive charged surface: 474.039	Negative charged surface: 176.231	Volume: 413.625
Hydrophobic surface: 590.168	Hydrophilic surface: 60.102

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

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Parent related molecule:

MMs02320010
NCID-ZINC01687291