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MMsINC code: MMs01803476

Type: Ionized
Formula: C₂₃H₂₇N₂O+

SMILES:

O=C(C([NH+]1CCC(CC1)Cc1ccccc1)C)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C23H26N2O/c1-17(23(26)21-16-24-22-10-6-5-9-20(21)22)25-13-11-19(12-14-25)15-18-7-3-2-4-8-18/h2-10,16-17,19,24H,11-15H2,1H3/p+1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.7976 kcal/mol

Physical Properties
Molecular Weight: 347.482 g/mol	logS: -4.95193	SlogP: 3.27667	Reactive groups: 0

Topological Properties
Globularity: 0.0783011	Sterimol/B1: 2.29165	Sterimol/B2: 3.34813	Sterimol/B3: 4.30768
Sterimol/B4: 8.34812	Sterimol/L: 17.6026

Surface and Volume Properties
Accessible surface: 644.193	Positive charged surface: 413.696	Negative charged surface: 225.305	Volume: 368.5
Hydrophobic surface: 555.867	Hydrophilic surface: 88.326

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

search links for this molecule:

Parent related molecule:

MMs01803475
IBS-ZINC02209061