MMsINC Database Search


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MMsINC code: MMs02304172

Type: Ionized
Formula: C₂₀H₂₆NO+

SMILES:

OC(C([NH+]1CCCCC1)Cc1ccccc1)c1ccccc1

InChI:

InChI=1/C20H25NO/c22-20(18-12-6-2-7-13-18)19(21-14-8-3-9-15-21)16-17-10-4-1-5-11-17/h1-2,4-7,10-13,19-20,22H,3,8-9,14-16H2/p+1/t19-,20+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.2804 kcal/mol

Physical Properties
Molecular Weight: 296.434 g/mol	logS: -3.61292	SlogP: 2.49557	Reactive groups: 0

Topological Properties
Globularity: 0.21285	Sterimol/B1: 3.01078	Sterimol/B2: 3.70111	Sterimol/B3: 4.54258
Sterimol/B4: 6.53545	Sterimol/L: 14.8013

Surface and Volume Properties
Accessible surface: 546.472	Positive charged surface: 371.981	Negative charged surface: 174.491	Volume: 325.125
Hydrophobic surface: 502.361	Hydrophilic surface: 44.111

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:

MMs02304171
NCID-ZINC01668059