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MMsINC code: MMs03012041

Type: Ionized
Formula: C₂₇H₂₉N₂O₂+

SMILES:

O(C)c1cc(ccc1)C[NH+](CC(=O)c1c2c(n(CC)c1-c1ccccc1)cccc2)C

InChI:

InChI=1/C27H28N2O2/c1-4-29-24-16-9-8-15-23(24)26(27(29)21-12-6-5-7-13-21)25(30)19-28(2)18-20-11-10-14-22(17-20)31-3/h5-17H,4,18-19H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.8916 kcal/mol

Physical Properties
Molecular Weight: 413.541 g/mol	logS: -6.28787	SlogP: 4.7672	Reactive groups: 0

Topological Properties
Globularity: 0.0619535	Sterimol/B1: 3.59661	Sterimol/B2: 4.50335	Sterimol/B3: 6.74771
Sterimol/B4: 7.22997	Sterimol/L: 19.5563

Surface and Volume Properties
Accessible surface: 739.763	Positive charged surface: 499.723	Negative charged surface: 234.85	Volume: 436.375
Hydrophobic surface: 662.247	Hydrophilic surface: 77.516

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

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:

MMs03012040
PUBCHEM-ZINC03343950