MMsINC Database Search


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MMsINC code: MMs03402317

Type: Neutral
Formula: C₂₃H₂₅N₂O+

SMILES:

O(Cc1[n+](c2c([nH]1)cccc2)CCCCC)c1cc2c(cc1)cccc2

InChI:

InChI=1/C23H24N2O/c1-2-3-8-15-25-22-12-7-6-11-21(22)24-23(25)17-26-20-14-13-18-9-4-5-10-19(18)16-20/h4-7,9-14,16H,2-3,8,15,17H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.3984 kcal/mol

Physical Properties
Molecular Weight: 345.466 g/mol	logS: -6.7616	SlogP: 5.9106	Reactive groups: 0

Topological Properties
Globularity: 0.0290941	Sterimol/B1: 2.11095	Sterimol/B2: 2.58447	Sterimol/B3: 3.58747
Sterimol/B4: 11.7893	Sterimol/L: 17.3438

Surface and Volume Properties
Accessible surface: 661.806	Positive charged surface: 421.547	Negative charged surface: 228.834	Volume: 361.875
Hydrophobic surface: 583.925	Hydrophilic surface: 77.881

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

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Ions/Tautomers related molecules: no related molecules available.