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MMsINC code: MMs02167747

Type: Ionized
Formula: C₂₅H₂₇N₂O+

SMILES:

OC(CN1CC[NH+](CC1)C1c2c(-c3c1cccc3)cccc2)c1ccccc1

InChI:

InChI=1/C25H26N2O/c28-24(19-8-2-1-3-9-19)18-26-14-16-27(17-15-26)25-22-12-6-4-10-20(22)21-11-5-7-13-23(21)25/h1-13,24-25,28H,14-18H2/p+1/t24-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.299 kcal/mol

Physical Properties
Molecular Weight: 371.504 g/mol	logS: -5.39281	SlogP: 2.8815	Reactive groups: 0

Topological Properties
Globularity: 0.0835495	Sterimol/B1: 3.15763	Sterimol/B2: 4.97938	Sterimol/B3: 5.46342
Sterimol/B4: 6.47228	Sterimol/L: 17.8654

Surface and Volume Properties
Accessible surface: 656.118	Positive charged surface: 417.069	Negative charged surface: 233.835	Volume: 389
Hydrophobic surface: 614.236	Hydrophilic surface: 41.882

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

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Parent related molecule:

MMs02167746
MAYBRIDGE-ZINC04334643