MMsINC Database Search


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MMsINC code: MMs02500033

Type: Neutral
Formula: C₂₁H₂₆NO₂+

SMILES:

OC1(CC[N+](CC1C(=O)c1ccccc1)(CC)C)c1ccccc1

InChI:

InChI=1/C21H26NO2/c1-3-22(2)15-14-21(24,18-12-8-5-9-13-18)19(16-22)20(23)17-10-6-4-7-11-17/h4-13,19,24H,3,14-16H2,1-2H3/q+1/t19-,21-,22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=174.501 kcal/mol

Physical Properties
Molecular Weight: 324.444 g/mol	logS: -3.45696	SlogP: 3.555	Reactive groups: 0

Topological Properties
Globularity: 0.244388	Sterimol/B1: 2.29533	Sterimol/B2: 3.22125	Sterimol/B3: 4.35953
Sterimol/B4: 9.47989	Sterimol/L: 13.1396

Surface and Volume Properties
Accessible surface: 541.726	Positive charged surface: 358.054	Negative charged surface: 183.672	Volume: 326.5
Hydrophobic surface: 461.54	Hydrophilic surface: 80.186

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

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Ions/Tautomers related molecules: no related molecules available.