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MMsINC code: MMs02856006

Type: Ionized
Formula: C₂₀H₂₈NO₂+

SMILES:

O(Cc1ccc(cc1)CCC[NH2+]C(CC)CO)c1ccccc1

InChI:

InChI=1/C20H27NO2/c1-2-19(15-22)21-14-6-7-17-10-12-18(13-11-17)16-23-20-8-4-3-5-9-20/h3-5,8-13,19,21-22H,2,6-7,14-16H2,1H3/p+1/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.0394 kcal/mol

Physical Properties
Molecular Weight: 314.449 g/mol	logS: -3.50895	SlogP: 2.79887	Reactive groups: 0

Topological Properties
Globularity: 0.0380763	Sterimol/B1: 2.13987	Sterimol/B2: 3.63415	Sterimol/B3: 3.82643
Sterimol/B4: 6.27644	Sterimol/L: 21.2819

Surface and Volume Properties
Accessible surface: 660.649	Positive charged surface: 458.211	Negative charged surface: 202.438	Volume: 344
Hydrophobic surface: 578.335	Hydrophilic surface: 82.314

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02856005
PUBCHEM-ZINC02020717