MMsINC Database Search


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MMsINC code: MMs02270038

Type: Ionized
Formula: C₂₅H₂₇N₂O+

SMILES:

OC(C[NH+](CC)CC)c1cc(nc2c1cccc2)-c1cc2c(cc1)cccc2

InChI:

InChI=1/C25H26N2O/c1-3-27(4-2)17-25(28)22-16-24(26-23-12-8-7-11-21(22)23)20-14-13-18-9-5-6-10-19(18)15-20/h5-16,25,28H,3-4,17H2,1-2H3/p+1/t25-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.9602 kcal/mol

Physical Properties
Molecular Weight: 371.504 g/mol	logS: -6.54542	SlogP: 4.1086	Reactive groups: 0

Topological Properties
Globularity: 0.0609149	Sterimol/B1: 2.31802	Sterimol/B2: 2.78209	Sterimol/B3: 4.77073
Sterimol/B4: 11.0151	Sterimol/L: 18.266

Surface and Volume Properties
Accessible surface: 679.591	Positive charged surface: 418.011	Negative charged surface: 239.777	Volume: 394.5
Hydrophobic surface: 579.426	Hydrophilic surface: 100.165

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

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:

MMs02270037
NCID-ZINC01622213