MMsINC Database Search


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MMsINC code: MMs00140552

Type: Neutral
Formula: C₁₆H₂₃N₅O₃

SMILES:

O=C1N(C)C(=O)N(c2n(cnc12)CC(=O)NC1CCCCCC1)C

InChI:

InChI=1/C16H23N5O3/c1-19-14-13(15(23)20(2)16(19)24)17-10-21(14)9-12(22)18-11-7-5-3-4-6-8-11/h10-11H,3-9H2,1-2H3,(H,18,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.1782 kcal/mol

Physical Properties
Molecular Weight: 333.392 g/mol	logS: -2.84726	SlogP: 1.6303	Reactive groups: 0

Topological Properties
Globularity: 0.111952	Sterimol/B1: 2.53225	Sterimol/B2: 2.86821	Sterimol/B3: 5.5612
Sterimol/B4: 6.58324	Sterimol/L: 15.9543

Surface and Volume Properties
Accessible surface: 563.932	Positive charged surface: 430.881	Negative charged surface: 133.051	Volume: 311.625
Hydrophobic surface: 440.483	Hydrophilic surface: 123.449

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
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.