MMsINC Database Search


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MMsINC code: MMs03424791

Type: Neutral
Formula: C₂₂H₂₈N₅O₂+

SMILES:

O=C1N(CC=C)C(=O)N(c2[nH]c3[n+](c12)CCCN3c1ccc(cc1)CCCC)C

InChI:

InChI=1/C22H27N5O2/c1-4-6-8-16-9-11-17(12-10-16)25-14-7-15-26-18-19(23-21(25)26)24(3)22(29)27(13-5-2)20(18)28/h5,9-12H,2,4,6-8,13-15H2,1,3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.9053 kcal/mol

Physical Properties
Molecular Weight: 394.499 g/mol	logS: -5.88337	SlogP: 3.65097	Reactive groups: 0

Topological Properties
Globularity: 0.0404442	Sterimol/B1: 2.39043	Sterimol/B2: 3.42317	Sterimol/B3: 3.88452
Sterimol/B4: 9.42258	Sterimol/L: 19.397

Surface and Volume Properties
Accessible surface: 697.622	Positive charged surface: 518.833	Negative charged surface: 178.788	Volume: 391.25
Hydrophobic surface: 531.154	Hydrophilic surface: 166.468

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.