MMsINC Database Search


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MMsINC code: MMs03450443

Type: Neutral
Formula: C₂₃H₂₅N₄O₂+

SMILES:

O(CC(=O)N1CC[N+](CC1)=C1NC=CC=C1)c1ccc(Nc2ccccc2)cc1

InChI:

InChI=1/C23H24N4O2/c28-23(27-16-14-26(15-17-27)22-8-4-5-13-24-22)18-29-21-11-9-20(10-12-21)25-19-6-2-1-3-7-19/h1-13,25H,14-18H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.687 kcal/mol

Physical Properties
Molecular Weight: 389.479 g/mol	logS: -4.33519	SlogP: 2.7353	Reactive groups: 0

Topological Properties
Globularity: 0.0217795	Sterimol/B1: 2.47858	Sterimol/B2: 3.10907	Sterimol/B3: 3.87763
Sterimol/B4: 8.54948	Sterimol/L: 20.6988

Surface and Volume Properties
Accessible surface: 685.437	Positive charged surface: 464.256	Negative charged surface: 221.181	Volume: 383
Hydrophobic surface: 589.863	Hydrophilic surface: 95.574

Pharmacophoric Properties
Hydrogen bond donors: 1	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.