MMsINC Database Search


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MMsINC code: MMs03354504

Type: Neutral
Formula: C₂₃H₂₄N₅O₂+

SMILES:

O=C1N(Cc2ccccc2C)C(=O)N(c2[nH]c3[n+](c12)CCN3c1ccccc1C)C

InChI:

InChI=1/C23H23N5O2/c1-15-8-4-6-10-17(15)14-28-21(29)19-20(25(3)23(28)30)24-22-26(12-13-27(19)22)18-11-7-5-9-16(18)2/h4-11H,12-14H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.5142 kcal/mol

Physical Properties
Molecular Weight: 402.478 g/mol	logS: -5.56808	SlogP: 3.81574	Reactive groups: 0

Topological Properties
Globularity: 0.108246	Sterimol/B1: 2.71924	Sterimol/B2: 4.35151	Sterimol/B3: 5.5899
Sterimol/B4: 6.20239	Sterimol/L: 18.5245

Surface and Volume Properties
Accessible surface: 663.94	Positive charged surface: 447.492	Negative charged surface: 216.447	Volume: 385.75
Hydrophobic surface: 567.016	Hydrophilic surface: 96.924

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 4
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.