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MMsINC code: MMs02458419

Type: Ionized
Formula: C₂₂H₂₇N₂O+

SMILES:

O1c2c(N(c3c1cccc3)CC1C3[NH+](CCC1)CCCC3)cccc2

InChI:

InChI=1/C22H26N2O/c1-3-12-21-19(10-1)24(20-11-2-4-13-22(20)25-21)16-17-8-7-15-23-14-6-5-9-18(17)23/h1-4,10-13,17-18H,5-9,14-16H2/p+1/t17-,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.7268 kcal/mol

Physical Properties
Molecular Weight: 335.471 g/mol	logS: -4.94146	SlogP: 3.7778	Reactive groups: 0

Topological Properties
Globularity: 0.138523	Sterimol/B1: 2.48292	Sterimol/B2: 2.68963	Sterimol/B3: 5.32277
Sterimol/B4: 9.56289	Sterimol/L: 14.8801

Surface and Volume Properties
Accessible surface: 578.304	Positive charged surface: 415.832	Negative charged surface: 162.473	Volume: 350.125
Hydrophobic surface: 554.168	Hydrophilic surface: 24.136

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

search links for this molecule:

Parent related molecule:

MMs02458418
NCID-ZINC05390481