MMsINC Database Search


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MMsINC code: MMs03388273

Type: Neutral
Formula: C₂₀H₂₆N₅O₂+

SMILES:

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

InChI:

InChI=1/C20H25N5O2/c1-4-5-7-14-8-10-15(11-9-14)24-12-6-13-25-16-17(21-19(24)25)22(2)20(27)23(3)18(16)26/h8-11H,4-7,12-13H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.813 kcal/mol

Physical Properties
Molecular Weight: 368.461 g/mol	logS: -5.38714	SlogP: 3.09477	Reactive groups: 0

Topological Properties
Globularity: 0.039907	Sterimol/B1: 3.31961	Sterimol/B2: 3.38211	Sterimol/B3: 3.90953
Sterimol/B4: 8.46501	Sterimol/L: 18.1503

Surface and Volume Properties
Accessible surface: 651.17	Positive charged surface: 511.839	Negative charged surface: 139.331	Volume: 362.875
Hydrophobic surface: 525.49	Hydrophilic surface: 125.68

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.