MMsINC Database Search


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MMsINC code: MMs00735085

Type: Neutral
Formula: C₁₇H₂₃N₃O₄

SMILES:

O=C1N(c2cc(ccc2)C)C(=O)N(CCOC)C1CC(=O)NCC

InChI:

InChI=1/C17H23N3O4/c1-4-18-15(21)11-14-16(22)20(13-7-5-6-12(2)10-13)17(23)19(14)8-9-24-3/h5-7,10,14H,4,8-9,11H2,1-3H3,(H,18,21)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.0517 kcal/mol

Physical Properties
Molecular Weight: 333.388 g/mol	logS: -2.75062	SlogP: 1.30482	Reactive groups: 0

Topological Properties
Globularity: 0.0707729	Sterimol/B1: 3.15571	Sterimol/B2: 3.95439	Sterimol/B3: 4.30691
Sterimol/B4: 9.01409	Sterimol/L: 16.7361

Surface and Volume Properties
Accessible surface: 615.871	Positive charged surface: 454.775	Negative charged surface: 161.096	Volume: 321.5
Hydrophobic surface: 510.385	Hydrophilic surface: 105.486

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.