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MMsINC code: MMs02405495

Type: Ionized
Formula: C₂₀H₂₆NO+

SMILES:

OC(C([NH+]1CC(CCC1)C)c1ccccc1)c1ccccc1

InChI:

InChI=1/C20H25NO/c1-16-9-8-14-21(15-16)19(17-10-4-2-5-11-17)20(22)18-12-6-3-7-13-18/h2-7,10-13,16,19-20,22H,8-9,14-15H2,1H3/p+1/t16-,19+,20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.2695 kcal/mol

Physical Properties
Molecular Weight: 296.434 g/mol	logS: -3.75322	SlogP: 2.9671	Reactive groups: 0

Topological Properties
Globularity: 0.14146	Sterimol/B1: 2.56675	Sterimol/B2: 3.74966	Sterimol/B3: 3.80983
Sterimol/B4: 7.86991	Sterimol/L: 14.532

Surface and Volume Properties
Accessible surface: 557.465	Positive charged surface: 395.21	Negative charged surface: 162.255	Volume: 326.25
Hydrophobic surface: 501.535	Hydrophilic surface: 55.93

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 3

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:

MMs02405494
NCID-ZINC04783033