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MMsINC code: MMs01186316

Type: Neutral
Formula: C₁₆H₂₃N₄O₃+

SMILES:

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

InChI:

InChI=1/C16H22N4O3/c1-5-20-13-7-6-11(16(22)23)8-12(13)18-15(20)10(2)17-14(21)9-19(3)4/h6-8,10H,5,9H2,1-4H3,(H,17,21)(H,22,23)/p+1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.9172 kcal/mol

Physical Properties
Molecular Weight: 319.385 g/mol	logS: -2.40992	SlogP: -1.4776	Reactive groups: 0

Topological Properties
Globularity: 0.100464	Sterimol/B1: 2.43334	Sterimol/B2: 2.68342	Sterimol/B3: 5.3694
Sterimol/B4: 7.1268	Sterimol/L: 17.9027

Surface and Volume Properties
Accessible surface: 591.665	Positive charged surface: 417.864	Negative charged surface: 173.801	Volume: 315.625
Hydrophobic surface: 332.367	Hydrophilic surface: 259.298

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 3
Chiral centers: 1

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

MMs01186317
COMGENEX-ZINC06690784