MMsINC Database Search


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MMsINC code: MMs00810656

Type: Ionized
Formula: C₂₀H₂₆NO₂+

SMILES:

O1C(C[NH+](CC1C)CCOc1ccccc1-c1ccccc1)C

InChI:

InChI=1/C20H25NO2/c1-16-14-21(15-17(2)23-16)12-13-22-20-11-7-6-10-19(20)18-8-4-3-5-9-18/h3-11,16-17H,12-15H2,1-2H3/p+1/t16-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.3571 kcal/mol

Physical Properties
Molecular Weight: 312.433 g/mol	logS: -4.68104	SlogP: 2.4245	Reactive groups: 0

Topological Properties
Globularity: 0.297641	Sterimol/B1: 2.08471	Sterimol/B2: 3.25857	Sterimol/B3: 6.92717
Sterimol/B4: 7.48137	Sterimol/L: 13.347

Surface and Volume Properties
Accessible surface: 557.522	Positive charged surface: 407.143	Negative charged surface: 148.156	Volume: 335.5
Hydrophobic surface: 504.196	Hydrophilic surface: 53.326

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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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Parent related molecule:

MMs00810655
CHEMBRIDGE-ZINC04907481