MMsINC Database Search


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MMsINC code: MMs02345354

Type: Neutral
Formula: C₂₁H₂₈NO+

SMILES:

O(C(C([N+]1(CCCCC1)C)c1ccccc1)c1ccccc1)C

InChI:

InChI=1/C21H28NO/c1-22(16-10-5-11-17-22)20(18-12-6-3-7-13-18)21(23-2)19-14-8-4-9-15-19/h3-4,6-9,12-15,20-21H,5,10-11,16-17H2,1-2H3/q+1/t20-,21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=253.279 kcal/mol

Physical Properties
Molecular Weight: 310.461 g/mol	logS: -3.79064	SlogP: 4.9369	Reactive groups: 0

Topological Properties
Globularity: 0.316656	Sterimol/B1: 2.72886	Sterimol/B2: 4.69813	Sterimol/B3: 5.8368
Sterimol/B4: 6.09681	Sterimol/L: 14.2062

Surface and Volume Properties
Accessible surface: 533.038	Positive charged surface: 387.835	Negative charged surface: 145.203	Volume: 326.25
Hydrophobic surface: 520.587	Hydrophilic surface: 12.451

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Ions/Tautomers related molecules: no related molecules available.