MMsINC Database Search


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MMsINC code: MMs02404887

Type: Ionized
Formula: C₂₁H₂₈NO+

SMILES:

OCCC1[NH+](CCCC1)C(Cc1ccccc1)c1ccccc1

InChI:

InChI=1/C21H27NO/c23-16-14-20-13-7-8-15-22(20)21(19-11-5-2-6-12-19)17-18-9-3-1-4-10-18/h1-6,9-12,20-21,23H,7-8,13-17H2/p+1/t20-,21+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.7053 kcal/mol

Physical Properties
Molecular Weight: 310.461 g/mol	logS: -3.81469	SlogP: 2.88567	Reactive groups: 0

Topological Properties
Globularity: 0.422603	Sterimol/B1: 3.52625	Sterimol/B2: 4.715	Sterimol/B3: 5.34888
Sterimol/B4: 6.43752	Sterimol/L: 14.3197

Surface and Volume Properties
Accessible surface: 564.215	Positive charged surface: 382.864	Negative charged surface: 181.352	Volume: 342.75
Hydrophobic surface: 508.454	Hydrophilic surface: 55.761

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs02404886
NCID-ZINC04777672