MMsINC Database Search


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MMsINC code: MMs02389350

Type: Neutral
Formula: C₂₆H₂₄N₃O+

SMILES:

[o+]1c2cc(Nc3ccccc3)c3c(c2nc2c1cc(N(CC)CC)cc2)cccc3

InChI:

InChI=1/C26H24N3O/c1-3-29(4-2)19-14-15-22-24(16-19)30-25-17-23(27-18-10-6-5-7-11-18)20-12-8-9-13-21(20)26(25)28-22/h5-17,27H,3-4H2,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=148.463 kcal/mol

Physical Properties
Molecular Weight: 394.498 g/mol	logS: -7.71063	SlogP: 7.0051	Reactive groups: 0

Topological Properties
Globularity: 0.0387046	Sterimol/B1: 2.19222	Sterimol/B2: 4.84557	Sterimol/B3: 6.79057
Sterimol/B4: 7.43386	Sterimol/L: 16.3993

Surface and Volume Properties
Accessible surface: 681.416	Positive charged surface: 418.362	Negative charged surface: 252.115	Volume: 394.5
Hydrophobic surface: 568.814	Hydrophilic surface: 112.602

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.