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MMsINC code: MMs03027364

Type: Ionized
Formula: C₂₃H₂₆NO+

SMILES:

O(C1CC2[NH+](C(C1)CC2)C)C1c2c(C=Cc3c1cccc3)cccc2

InChI:

InChI=1/C23H25NO/c1-24-18-12-13-19(24)15-20(14-18)25-23-21-8-4-2-6-16(21)10-11-17-7-3-5-9-22(17)23/h2-11,18-20,23H,12-15H2,1H3/p+1/t18-,19+,20-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.8187 kcal/mol

Physical Properties
Molecular Weight: 332.467 g/mol	logS: -4.84902	SlogP: 3.58	Reactive groups: 0

Topological Properties
Globularity: 0.198702	Sterimol/B1: 3.05975	Sterimol/B2: 4.64007	Sterimol/B3: 5.44325
Sterimol/B4: 6.73341	Sterimol/L: 14.4765

Surface and Volume Properties
Accessible surface: 588.559	Positive charged surface: 420.683	Negative charged surface: 167.875	Volume: 350.125
Hydrophobic surface: 555.346	Hydrophilic surface: 33.213

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:

MMs03027363
PUBCHEM-ZINC03630840