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MMsINC code: MMs01749778

Type: Ionized
Formula: C₂₃H₂₉N₂O+

SMILES:

OC(C[NH+]1CCC(CC1)Cc1ccccc1)c1c2c([nH]c1C)cccc2

InChI:

InChI=1/C23H28N2O/c1-17-23(20-9-5-6-10-21(20)24-17)22(26)16-25-13-11-19(12-14-25)15-18-7-3-2-4-8-18/h2-10,19,22,24,26H,11-16H2,1H3/p+1/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.9408 kcal/mol

Physical Properties
Molecular Weight: 349.498 g/mol	logS: -4.40422	SlogP: 3.14279	Reactive groups: 0

Topological Properties
Globularity: 0.0467847	Sterimol/B1: 1.969	Sterimol/B2: 3.20053	Sterimol/B3: 3.98853
Sterimol/B4: 8.54061	Sterimol/L: 18.5763

Surface and Volume Properties
Accessible surface: 652.804	Positive charged surface: 438.765	Negative charged surface: 210.241	Volume: 372
Hydrophobic surface: 578.967	Hydrophilic surface: 73.837

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs01749777
IBS-ZINC00536866