MMsINC Database Search


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MMsINC code: MMs00820664

Type: Ionized
Formula: C₂₃H₂₅N₂O+

SMILES:

OCCN1CC[NH+](CC1)Cc1c2c3c4c(cc2)cccc4ccc3cc1

InChI:

InChI=1/C23H24N2O/c26-15-14-24-10-12-25(13-11-24)16-20-7-6-19-5-4-17-2-1-3-18-8-9-21(20)23(19)22(17)18/h1-9,26H,10-16H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.14 kcal/mol

Physical Properties
Molecular Weight: 345.466 g/mol	logS: -6.16127	SlogP: 2.5432	Reactive groups: 0

Topological Properties
Globularity: 0.113807	Sterimol/B1: 2.90463	Sterimol/B2: 3.29599	Sterimol/B3: 5.13789
Sterimol/B4: 7.77943	Sterimol/L: 16.7509

Surface and Volume Properties
Accessible surface: 600.555	Positive charged surface: 400.636	Negative charged surface: 169.369	Volume: 355.875
Hydrophobic surface: 543.778	Hydrophilic surface: 56.777

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs00820663
CHEMBRIDGE-ZINC04988287