MMsINC Database Search


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MMsINC code: MMs02300907

Type: Neutral
Formula: C₂₅H₂₈NO₂+

SMILES:

O(C(c1ccccc1)c1ccccc1)CC[N+](CC(=O)c1ccccc1)(C)C

InChI:

InChI=1/C25H28NO2/c1-26(2,20-24(27)21-12-6-3-7-13-21)18-19-28-25(22-14-8-4-9-15-22)23-16-10-5-11-17-23/h3-17,25H,18-20H2,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=151.893 kcal/mol

Physical Properties
Molecular Weight: 374.504 g/mol	logS: -5.13574	SlogP: 4.8474	Reactive groups: 0

Topological Properties
Globularity: 0.0968755	Sterimol/B1: 4.16271	Sterimol/B2: 4.31042	Sterimol/B3: 5.32848
Sterimol/B4: 5.90564	Sterimol/L: 18.4596

Surface and Volume Properties
Accessible surface: 673.608	Positive charged surface: 427.926	Negative charged surface: 245.682	Volume: 393.5
Hydrophobic surface: 628.648	Hydrophilic surface: 44.96

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.