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MMsINC code: MMs02746701

Type: Ionized
Formula: C₂₂H₂₈NO+

SMILES:

O(CCC1[NH+](CCC1)C)C1c2c(CCc3c1cccc3)cccc2

InChI:

InChI=1/C22H27NO/c1-23-15-6-9-19(23)14-16-24-22-20-10-4-2-7-17(20)12-13-18-8-3-5-11-21(18)22/h2-5,7-8,10-11,19,22H,6,9,12-16H2,1H3/p+1/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.4444 kcal/mol

Physical Properties
Molecular Weight: 322.472 g/mol	logS: -4.74243	SlogP: 3.05384	Reactive groups: 0

Topological Properties
Globularity: 0.217053	Sterimol/B1: 2.17231	Sterimol/B2: 5.74442	Sterimol/B3: 6.29048
Sterimol/B4: 7.15195	Sterimol/L: 13.5341

Surface and Volume Properties
Accessible surface: 593.717	Positive charged surface: 427.116	Negative charged surface: 166.601	Volume: 349.25
Hydrophobic surface: 551.473	Hydrophilic surface: 42.244

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs02746700
PUBCHEM-ZINC00971557