MMsINC Database Search


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MMsINC code: MMs03250868

Type: Neutral
Formula: C₂₄H₃₆N₂O₂+2

SMILES:

O(Cc1ccccc1)CC[N+]1(CC[N+](CC1)(CCOCc1ccccc1)C)C

InChI:

InChI=1/C24H36N2O2/c1-25(17-19-27-21-23-9-5-3-6-10-23)13-15-26(2,16-14-25)18-20-28-22-24-11-7-4-8-12-24/h3-12H,13-22H2,1-2H3/q+2/t25-,26+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=225.838 kcal/mol

Physical Properties
Molecular Weight: 384.564 g/mol	logS: -3.09548	SlogP: 3.8596	Reactive groups: 0

Topological Properties
Globularity: 0.0517178	Sterimol/B1: 3.0048	Sterimol/B2: 4.54802	Sterimol/B3: 4.80986
Sterimol/B4: 5.17943	Sterimol/L: 20.3713

Surface and Volume Properties
Accessible surface: 702.186	Positive charged surface: 528.407	Negative charged surface: 173.779	Volume: 411.75
Hydrophobic surface: 636.265	Hydrophilic surface: 65.921

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

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.