MMsINC Database Search


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MMsINC code: MMs03424933

Type: Neutral
Formula: C₂₀H₂₄N₅O₂+

SMILES:

O=C1N(C)C(=O)N(c2[nH]c3[n+](c12)cc(n3CCCC)-c1ccc(cc1)C)C

InChI:

InChI=1/C20H23N5O2/c1-5-6-11-24-15(14-9-7-13(2)8-10-14)12-25-16-17(21-19(24)25)22(3)20(27)23(4)18(16)26/h7-10,12H,5-6,11H2,1-4H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.6255 kcal/mol

Physical Properties
Molecular Weight: 366.445 g/mol	logS: -5.26413	SlogP: 3.23862	Reactive groups: 0

Topological Properties
Globularity: 0.035495	Sterimol/B1: 2.27268	Sterimol/B2: 2.27821	Sterimol/B3: 4.32547
Sterimol/B4: 10.0454	Sterimol/L: 16.7649

Surface and Volume Properties
Accessible surface: 629.427	Positive charged surface: 471.71	Negative charged surface: 157.717	Volume: 355.5
Hydrophobic surface: 471.175	Hydrophilic surface: 158.252

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.