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MMsINC code: MMs02168402

Type: Ionized
Formula: C₂₇H₂₇N₂O₂+

SMILES:

O=C1N(CCCC[NH+]2CCC(=CC2)c2ccccc2)C(=O)c2c3c1cccc3ccc2

InChI:

InChI=1/C27H26N2O2/c30-26-23-12-6-10-22-11-7-13-24(25(22)23)27(31)29(26)17-5-4-16-28-18-14-21(15-19-28)20-8-2-1-3-9-20/h1-3,6-14H,4-5,15-19H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.8438 kcal/mol

Physical Properties
Molecular Weight: 411.525 g/mol	logS: -6.40372	SlogP: 3.5882	Reactive groups: 0

Topological Properties
Globularity: 0.0217148	Sterimol/B1: 3.03689	Sterimol/B2: 4.1778	Sterimol/B3: 4.75089
Sterimol/B4: 4.95615	Sterimol/L: 23.1073

Surface and Volume Properties
Accessible surface: 724.761	Positive charged surface: 459.133	Negative charged surface: 254.49	Volume: 418.375
Hydrophobic surface: 628.441	Hydrophilic surface: 96.32

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

search links for this molecule:

Parent related molecule:

MMs02168401
MAYBRIDGE-ZINC04336084