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MMsINC code: MMs03444978

Type: Ionized
Formula: C₂₆H₃₂NO+

SMILES:

O(CC[NH+](C)C)c1ccc(cc1)C(C(CC)c1ccccc1)c1ccccc1

InChI:

InChI=1/C26H31NO/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)23-15-17-24(18-16-23)28-20-19-27(2)3/h5-18,25-26H,4,19-20H2,1-3H3/p+1/t25-,26-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.2002 kcal/mol

Physical Properties
Molecular Weight: 374.548 g/mol	logS: -6.47296	SlogP: 4.5356	Reactive groups: 0

Topological Properties
Globularity: 0.103344	Sterimol/B1: 2.7616	Sterimol/B2: 4.89187	Sterimol/B3: 6.42008
Sterimol/B4: 8.10231	Sterimol/L: 17.718

Surface and Volume Properties
Accessible surface: 710.322	Positive charged surface: 520.592	Negative charged surface: 189.73	Volume: 417.125
Hydrophobic surface: 633.776	Hydrophilic surface: 76.546

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

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:

MMs03444977
PUBCHEM-ZINC05923259