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MMsINC code: MMs03065254

Type: Ionized
Formula: C₂₅H₂₅N₂O+

SMILES:

O(CCc1ccccc1)c1ccc(cc1)C1[NH2+]CCc2c1[nH]c1c2cccc1

InChI:

InChI=1/C25H24N2O/c1-2-6-18(7-3-1)15-17-28-20-12-10-19(11-13-20)24-25-22(14-16-26-24)21-8-4-5-9-23(21)27-25/h1-13,24,26-27H,14-17H2/p+1/t24-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.2063 kcal/mol

Physical Properties
Molecular Weight: 369.488 g/mol	logS: -5.37533	SlogP: 4.09374	Reactive groups: 0

Topological Properties
Globularity: 0.071646	Sterimol/B1: 2.76197	Sterimol/B2: 4.56659	Sterimol/B3: 5.42843
Sterimol/B4: 6.62853	Sterimol/L: 18.2065

Surface and Volume Properties
Accessible surface: 688.24	Positive charged surface: 451.911	Negative charged surface: 231.116	Volume: 386.75
Hydrophobic surface: 628.114	Hydrophilic surface: 60.126

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

MMs03065253
PUBCHEM-ZINC03738292