MMsINC Database Search


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MMsINC code: MMs02376025

Type: Neutral
Formula: C₂₅H₂₈NO+

SMILES:

O=C(CC(c1ccccc1C[N+](C)(C)C)c1ccccc1)c1ccccc1

InChI:

InChI=1/C25H28NO/c1-26(2,3)19-22-16-10-11-17-23(22)24(20-12-6-4-7-13-20)18-25(27)21-14-8-5-9-15-21/h4-17,24H,18-19H2,1-3H3/q+1/t24-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=149.088 kcal/mol

Physical Properties
Molecular Weight: 358.505 g/mol	logS: -4.78461	SlogP: 5.5641	Reactive groups: 0

Topological Properties
Globularity: 0.309921	Sterimol/B1: 2.97463	Sterimol/B2: 4.29844	Sterimol/B3: 5.82203
Sterimol/B4: 9.10712	Sterimol/L: 14.2151

Surface and Volume Properties
Accessible surface: 627.076	Positive charged surface: 405.451	Negative charged surface: 221.625	Volume: 379.875
Hydrophobic surface: 568.544	Hydrophilic surface: 58.532

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

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

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Ions/Tautomers related molecules: no related molecules available.