MMsINC Database Search


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MMsINC code: MMs01377088

Type: Neutral
Formula: C₁₇H₂₀N₄O₃

SMILES:

O(C(=O)c1ccc(N(CC)CC)cc1)CC(=O)Nc1ncccn1

InChI:

InChI=1/C17H20N4O3/c1-3-21(4-2)14-8-6-13(7-9-14)16(23)24-12-15(22)20-17-18-10-5-11-19-17/h5-11H,3-4,12H2,1-2H3,(H,18,19,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.9242 kcal/mol

Physical Properties
Molecular Weight: 328.372 g/mol	logS: -3.84947	SlogP: 2.1183	Reactive groups: 0

Topological Properties
Globularity: 0.0197641	Sterimol/B1: 2.07208	Sterimol/B2: 2.55433	Sterimol/B3: 4.46212
Sterimol/B4: 7.40335	Sterimol/L: 19.6621

Surface and Volume Properties
Accessible surface: 606.09	Positive charged surface: 426.54	Negative charged surface: 179.549	Volume: 317.125
Hydrophobic surface: 424.91	Hydrophilic surface: 181.18

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.