MMsINC Database Search


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MMsINC code: MMs00108040

Type: Ionized
Formula: C₂₃H₂₅N₂O+

SMILES:

O=C(N1CC[NH+](CC1)Cc1cc(ccc1)C)c1c2c(ccc1)cccc2

InChI:

InChI=1/C23H24N2O/c1-18-6-4-7-19(16-18)17-24-12-14-25(15-13-24)23(26)22-11-5-9-20-8-2-3-10-21(20)22/h2-11,16H,12-15,17H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.3767 kcal/mol

Physical Properties
Molecular Weight: 345.466 g/mol	logS: -5.56706	SlogP: 2.95552	Reactive groups: 0

Topological Properties
Globularity: 0.144656	Sterimol/B1: 1.98839	Sterimol/B2: 4.83164	Sterimol/B3: 4.92636
Sterimol/B4: 8.38065	Sterimol/L: 15.0676

Surface and Volume Properties
Accessible surface: 630.6	Positive charged surface: 405.894	Negative charged surface: 216.745	Volume: 362.75
Hydrophobic surface: 582.66	Hydrophilic surface: 47.94

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:

MMs00108039
ASINEX-ZINC00283492