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MMsINC code: MMs01185539

Type: Neutral
Formula: C₁₆H₂₃N₄O₃+

SMILES:

O=C([O-])c1cc2[nH+]c(n(c2cc1)CC)CCNC(=O)C[NH+](C)C

InChI:

InChI=1/C16H22N4O3/c1-4-20-13-6-5-11(16(22)23)9-12(13)18-14(20)7-8-17-15(21)10-19(2)3/h5-6,9H,4,7-8,10H2,1-3H3,(H,17,21)(H,22,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.2728 kcal/mol

Physical Properties
Molecular Weight: 319.385 g/mol	logS: -2.14418	SlogP: -2.09163	Reactive groups: 0

Topological Properties
Globularity: 0.0455439	Sterimol/B1: 2.33934	Sterimol/B2: 2.70625	Sterimol/B3: 4.16822
Sterimol/B4: 6.26857	Sterimol/L: 18.3247

Surface and Volume Properties
Accessible surface: 579.019	Positive charged surface: 433.262	Negative charged surface: 145.757	Volume: 314.75
Hydrophobic surface: 337.573	Hydrophilic surface: 241.446

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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

MMs01185541
COMGENEX-ZINC06690250