MMsINC Database Search


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MMsINC code: MMs03743282

Type: Neutral
Formula: C₂₂H₂₈N₅O₂+

SMILES:

OCCNc1[n+](c2c([nH]1)cccc2)CN1CCN(CC1)c1ccc(cc1)C(=O)C

InChI:

InChI=1/C22H27N5O2/c1-17(29)18-6-8-19(9-7-18)26-13-11-25(12-14-26)16-27-21-5-3-2-4-20(21)24-22(27)23-10-15-28/h2-9,28H,10-16H2,1H3,(H,23,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.957 kcal/mol

Physical Properties
Molecular Weight: 394.499 g/mol	logS: -3.65611	SlogP: 2.1083	Reactive groups: 0

Topological Properties
Globularity: 0.0836385	Sterimol/B1: 2.71651	Sterimol/B2: 5.52225	Sterimol/B3: 5.73182
Sterimol/B4: 7.45522	Sterimol/L: 17.5086

Surface and Volume Properties
Accessible surface: 686.818	Positive charged surface: 487.562	Negative charged surface: 199.256	Volume: 390
Hydrophobic surface: 534.562	Hydrophilic surface: 152.256

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 3
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.