MMsINC Database Search


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MMsINC code: MMs03214075

Type: Neutral
Formula: C₂₅H₄₄NO₂+

SMILES:

OCC[N+](Cc1ccccc1)(CCCCCCCCCCCCC=C)CCO

InChI:

InChI=1/C25H44NO2/c1-2-3-4-5-6-7-8-9-10-11-12-16-19-26(20-22-27,21-23-28)24-25-17-14-13-15-18-25/h2,13-15,17-18,27-28H,1,3-12,16,19-24H2/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.842 kcal/mol

Physical Properties
Molecular Weight: 390.632 g/mol	logS: -6.56467	SlogP: 5.7315	Reactive groups: 0

Topological Properties
Globularity: 0.0218321	Sterimol/B1: 3.10667	Sterimol/B2: 3.39947	Sterimol/B3: 4.1253
Sterimol/B4: 5.4959	Sterimol/L: 26.6726

Surface and Volume Properties
Accessible surface: 785.997	Positive charged surface: 615.827	Negative charged surface: 170.17	Volume: 439.75
Hydrophobic surface: 648.605	Hydrophilic surface: 137.392

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.