MMsINC Database Search


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MMsINC code: MMs02562387

Type: Neutral
Formula: C₂₉H₂₂N₃O₂+

SMILES:

O=C1NC=2N(Cc3c(cccc3)C=2C(=O)c2ccccc2C[n+]2ccccc2)c2c1cccc2

InChI:

InChI=1/C29H21N3O2/c33-27(23-13-5-3-10-20(23)18-31-16-8-1-9-17-31)26-22-12-4-2-11-21(22)19-32-25-15-7-6-14-24(25)29(34)30-28(26)32/h1-17H,18-19H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=155.937 kcal/mol

Physical Properties
Molecular Weight: 444.514 g/mol	logS: -6.61311	SlogP: 4.8703	Reactive groups: 1

Topological Properties
Globularity: 0.16759	Sterimol/B1: 2.56555	Sterimol/B2: 6.1569	Sterimol/B3: 6.20294
Sterimol/B4: 8.2074	Sterimol/L: 17.6218

Surface and Volume Properties
Accessible surface: 677.982	Positive charged surface: 407.439	Negative charged surface: 270.543	Volume: 424.875
Hydrophobic surface: 575.111	Hydrophilic surface: 102.871

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0

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Ions/Tautomers related molecules: no related molecules available.