MMsINC Database Search


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MMsINC code: MMs02654569

Type: Neutral
Formula: C₁₇H₂₂N₄O₃

SMILES:

o1nc(nc1C1N(CCCC1)C(=O)NCC)-c1ccc(OC)cc1

InChI:

InChI=1/C17H22N4O3/c1-3-18-17(22)21-11-5-4-6-14(21)16-19-15(20-24-16)12-7-9-13(23-2)10-8-12/h7-10,14H,3-6,11H2,1-2H3,(H,18,22)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.3973 kcal/mol

Physical Properties
Molecular Weight: 330.388 g/mol	logS: -4.19683	SlogP: 3.0972	Reactive groups: 0

Topological Properties
Globularity: 0.0651276	Sterimol/B1: 2.51406	Sterimol/B2: 3.11396	Sterimol/B3: 4.32787
Sterimol/B4: 9.53194	Sterimol/L: 17.2683

Surface and Volume Properties
Accessible surface: 599.436	Positive charged surface: 437.657	Negative charged surface: 161.778	Volume: 314.75
Hydrophobic surface: 504.625	Hydrophilic surface: 94.811

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
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: no related molecules available.