MMsINC Database Search


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MMsINC code: MMs02278233

Type: Ionized
Formula: C₂₃H₂₆NO+

SMILES:

OC(C([NH+](Cc1ccccc1)Cc1ccccc1)C)c1ccccc1

InChI:

InChI=1/C23H25NO/c1-19(23(25)22-15-9-4-10-16-22)24(17-20-11-5-2-6-12-20)18-21-13-7-3-8-14-21/h2-16,19,23,25H,17-18H2,1H3/p+1/t19-,23-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.5858 kcal/mol

Physical Properties
Molecular Weight: 332.467 g/mol	logS: -4.89241	SlogP: 4.0221	Reactive groups: 0

Topological Properties
Globularity: 0.0919545	Sterimol/B1: 2.30533	Sterimol/B2: 4.24903	Sterimol/B3: 5.16191
Sterimol/B4: 8.02792	Sterimol/L: 16.4388

Surface and Volume Properties
Accessible surface: 604.915	Positive charged surface: 360.42	Negative charged surface: 244.495	Volume: 364.25
Hydrophobic surface: 554.236	Hydrophilic surface: 50.679

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs02278232
NCID-ZINC01634170