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MMsINC code: MMs03175102

Type: Ionized
Formula: C₂₂H₂₉N₂O+

SMILES:

O=C(C(CC[NH+]1CCCCC1)(c1ccccc1)c1ncccc1)CC

InChI:

InChI=1/C22H28N2O/c1-2-21(25)22(19-11-5-3-6-12-19,20-13-7-8-15-23-20)14-18-24-16-9-4-10-17-24/h3,5-8,11-13,15H,2,4,9-10,14,16-18H2,1H3/p+1/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.0797 kcal/mol

Physical Properties
Molecular Weight: 337.487 g/mol	logS: -3.20161	SlogP: 2.8057	Reactive groups: 1

Topological Properties
Globularity: 0.289211	Sterimol/B1: 2.33424	Sterimol/B2: 2.3849	Sterimol/B3: 7.59158
Sterimol/B4: 9.92278	Sterimol/L: 14.8224

Surface and Volume Properties
Accessible surface: 624.757	Positive charged surface: 461.599	Negative charged surface: 163.159	Volume: 367.5
Hydrophobic surface: 572.306	Hydrophilic surface: 52.451

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs03175101
PUBCHEM-ZINC04822172