MMsINC Database Search


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MMsINC code: MMs02222499

Type: Neutral
Formula: C₂₇H₂₄N₂O₂+2

SMILES:

O=C(C[n+]1ccccc1C)c1ccc(cc1)-c1ccc(cc1)C(=O)C[n+]1ccccc1

InChI:

InChI=1/C27H24N2O2/c1-21-7-3-6-18-29(21)20-27(31)25-14-10-23(11-15-25)22-8-12-24(13-9-22)26(30)19-28-16-4-2-5-17-28/h2-18H,19-20H2,1H3/q+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=153.271 kcal/mol

Physical Properties
Molecular Weight: 408.501 g/mol	logS: -5.54611	SlogP: 4.53562	Reactive groups: 0

Topological Properties
Globularity: 0.0289941	Sterimol/B1: 2.11992	Sterimol/B2: 2.2772	Sterimol/B3: 4.82915
Sterimol/B4: 5.55659	Sterimol/L: 24.7963

Surface and Volume Properties
Accessible surface: 714.617	Positive charged surface: 419.875	Negative charged surface: 284.3	Volume: 411.75
Hydrophobic surface: 614.681	Hydrophilic surface: 99.936

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 2
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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Ions/Tautomers related molecules: no related molecules available.