MMsINC Database Search


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MMsINC code: MMs03290011

Type: Neutral
Formula: C₂₇H₄₂NO+

SMILES:

O(CCCC[n+]1ccc(cc1C)C)c1ccc(cc1CCCCC)CCCCC

InChI:

InChI=1/C27H42NO/c1-5-7-9-13-25-15-16-27(26(22-25)14-10-8-6-2)29-20-12-11-18-28-19-17-23(3)21-24(28)4/h15-17,19,21-22H,5-14,18,20H2,1-4H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.2586 kcal/mol

Physical Properties
Molecular Weight: 396.639 g/mol	logS: -7.78808	SlogP: 7.18188	Reactive groups: 0

Topological Properties
Globularity: 0.0391904	Sterimol/B1: 2.13731	Sterimol/B2: 3.6558	Sterimol/B3: 4.46089
Sterimol/B4: 13.263	Sterimol/L: 22.6888

Surface and Volume Properties
Accessible surface: 845.552	Positive charged surface: 635.645	Negative charged surface: 209.907	Volume: 454.375
Hydrophobic surface: 773.375	Hydrophilic surface: 72.177

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.