MMsINC Database Search


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MMsINC code: MMs02325784

Type: Neutral
Formula: C₂₈H₂₄N₄O₂+2

SMILES:

O=C(Nc1cc2c([n+](ccc2)C)cc1)c1ccc(cc1)C(=O)Nc1cc2c([n+](ccc2
)C)cc1

InChI:

InChI=1/C28H22N4O2/c1-31-15-3-5-21-17-23(11-13-25(21)31)29-27(33)19-7-9-20(10-8-19)28(34)30-24-12-14-26-22(18-24)6-4-16-32(26)2/h3-18H,1-2H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=179.123 kcal/mol

Physical Properties
Molecular Weight: 448.526 g/mol	logS: -6.24118	SlogP: 4.865	Reactive groups: 0

Topological Properties
Globularity: 0.00583725	Sterimol/B1: 2.3821	Sterimol/B2: 2.67285	Sterimol/B3: 3.0398
Sterimol/B4: 6.08945	Sterimol/L: 24.6063

Surface and Volume Properties
Accessible surface: 756.915	Positive charged surface: 489.45	Negative charged surface: 256.817	Volume: 432.875
Hydrophobic surface: 592.437	Hydrophilic surface: 164.478

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0

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Ions/Tautomers related molecules: no related molecules available.