MMsINC Database Search


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MMsINC code: MMs00651289

Type: Ionized
Formula: C₂₃H₂₅N₂O₂+

SMILES:

o1c(ccc1C)C(=O)N1CC[NH+](CC1)C(c1ccccc1)c1ccccc1

InChI:

InChI=1/C23H24N2O2/c1-18-12-13-21(27-18)23(26)25-16-14-24(15-17-25)22(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-13,22H,14-17H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.3534 kcal/mol

Physical Properties
Molecular Weight: 361.465 g/mol	logS: -5.04812	SlogP: 2.81382	Reactive groups: 0

Topological Properties
Globularity: 0.0992369	Sterimol/B1: 3.12572	Sterimol/B2: 4.96039	Sterimol/B3: 5.20109
Sterimol/B4: 6.49714	Sterimol/L: 16.6895

Surface and Volume Properties
Accessible surface: 656.552	Positive charged surface: 413.67	Negative charged surface: 242.882	Volume: 374.5
Hydrophobic surface: 607.691	Hydrophilic surface: 48.861

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00651288
CHEMBRIDGE-ZINC00998325