MMsINC Database Search


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MMsINC code: MMs01655381

Type: Neutral
Formula: C₁₇H₂₀N₄O₃

SMILES:

O=C1N(C=Nc2c1cccc2)CC(=O)NC(=O)NC1CCCCC1

InChI:

InChI=1/C17H20N4O3/c22-15(20-17(24)19-12-6-2-1-3-7-12)10-21-11-18-14-9-5-4-8-13(14)16(21)23/h4-5,8-9,11-12H,1-3,6-7,10H2,(H2,19,20,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.4299 kcal/mol

Physical Properties
Molecular Weight: 328.372 g/mol	logS: -3.85398	SlogP: 1.9607	Reactive groups: 0

Topological Properties
Globularity: 0.0424192	Sterimol/B1: 2.49877	Sterimol/B2: 3.45726	Sterimol/B3: 3.89127
Sterimol/B4: 5.98692	Sterimol/L: 18.7658

Surface and Volume Properties
Accessible surface: 588.174	Positive charged surface: 402.866	Negative charged surface: 185.308	Volume: 308.125
Hydrophobic surface: 426.854	Hydrophilic surface: 161.32

Pharmacophoric Properties
Hydrogen bond donors: 2	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.