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MMsINC code: MMs01082907

Type: Ionized
Formula: C₂₂H₂₇N₂O+

SMILES:

OC(Cn1c(ccc1-c1ccccc1)-c1ccccc1)C[NH2+]C(C)C

InChI:

InChI=1/C22H26N2O/c1-17(2)23-15-20(25)16-24-21(18-9-5-3-6-10-18)13-14-22(24)19-11-7-4-8-12-19/h3-14,17,20,23,25H,15-16H2,1-2H3/p+1/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.412 kcal/mol

Physical Properties
Molecular Weight: 335.471 g/mol	logS: -4.7069	SlogP: 3.4212	Reactive groups: 0

Topological Properties
Globularity: 0.165281	Sterimol/B1: 2.13111	Sterimol/B2: 3.12518	Sterimol/B3: 4.55237
Sterimol/B4: 10.1271	Sterimol/L: 13.8571

Surface and Volume Properties
Accessible surface: 631.697	Positive charged surface: 413.789	Negative charged surface: 217.908	Volume: 364.75
Hydrophobic surface: 555.728	Hydrophilic surface: 75.969

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:

MMs01082906
CHEMSTAR-ZINC03073615