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MMsINC code: MMs03060551

Type: Ionized
Formula: C₂₅H₂₉N₂O+

SMILES:

O(Cc1ccccc1)c1ccccc1C([NH+]1CCNCC1)c1ccccc1C

InChI:

InChI=1/C25H28N2O/c1-20-9-5-6-12-22(20)25(27-17-15-26-16-18-27)23-13-7-8-14-24(23)28-19-21-10-3-2-4-11-21/h2-14,25-26H,15-19H2,1H3/p+1/t25-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.263 kcal/mol

Physical Properties
Molecular Weight: 373.52 g/mol	logS: -5.20782	SlogP: 3.51342	Reactive groups: 0

Topological Properties
Globularity: 0.293653	Sterimol/B1: 2.7943	Sterimol/B2: 3.62408	Sterimol/B3: 6.74009
Sterimol/B4: 8.9997	Sterimol/L: 14.4244

Surface and Volume Properties
Accessible surface: 614.875	Positive charged surface: 431.421	Negative charged surface: 183.454	Volume: 402
Hydrophobic surface: 569.937	Hydrophilic surface: 44.938

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:

MMs03060550
PUBCHEM-ZINC03730073