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MMsINC code: MMs00620381

Type: Tautomer
Formula: C₂₂H₂₉N₃+2

SMILES:

[NH+]1(CC[NH+](CC1)Cc1c2c([nH]c1)cccc2)Cc1ccc(cc1)CC

InChI:

InChI=1/C22H27N3/c1-2-18-7-9-19(10-8-18)16-24-11-13-25(14-12-24)17-20-15-23-22-6-4-3-5-21(20)22/h3-10,15,23H,2,11-14,16-17H2,1H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.589 kcal/mol

Physical Properties
Molecular Weight: 335.495 g/mol	logS: -4.30122	SlogP: 1.74667	Reactive groups: 0

Topological Properties
Globularity: 0.0710982	Sterimol/B1: 3.68624	Sterimol/B2: 3.78222	Sterimol/B3: 4.29918
Sterimol/B4: 7.02506	Sterimol/L: 17.8352

Surface and Volume Properties
Accessible surface: 644.152	Positive charged surface: 461.544	Negative charged surface: 179.724	Volume: 365.75
Hydrophobic surface: 535.64	Hydrophilic surface: 108.512

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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

search links for this molecule:

Parent related molecule:

MMs00620380
CHEMBRIDGE-ZINC00455087