MMsINC Database Search


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MMsINC code: MMs01818402

Type: Neutral
Formula: C₁₇H₂₂N₄O₃

SMILES:

O=C1N(C(=O)CC1N1CC(CCC1)C(=O)NN)c1ccc(cc1)C

InChI:

InChI=1/C17H22N4O3/c1-11-4-6-13(7-5-11)21-15(22)9-14(17(21)24)20-8-2-3-12(10-20)16(23)19-18/h4-7,12,14H,2-3,8-10,18H2,1H3,(H,19,23)/t12-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.8159 kcal/mol

Physical Properties
Molecular Weight: 330.388 g/mol	logS: -2.83821	SlogP: 0.32882	Reactive groups: 0

Topological Properties
Globularity: 0.107224	Sterimol/B1: 2.53649	Sterimol/B2: 4.02325	Sterimol/B3: 4.26138
Sterimol/B4: 7.11293	Sterimol/L: 17.2325

Surface and Volume Properties
Accessible surface: 573.125	Positive charged surface: 368.579	Negative charged surface: 204.546	Volume: 312.375
Hydrophobic surface: 384.617	Hydrophilic surface: 188.508

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.