MMsINC Database Search


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MMsINC code: MMs00883650

Type: Neutral
Formula: C₁₈H₂₃N₃O₃

SMILES:

O=C1NC(=NC(=C1)CCC)Nc1cc(ccc1)C(OCCCC)=O

InChI:

InChI=1/C18H23N3O3/c1-3-5-10-24-17(23)13-8-6-9-15(11-13)20-18-19-14(7-4-2)12-16(22)21-18/h6,8-9,11-12H,3-5,7,10H2,1-2H3,(H2,19,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.8122 kcal/mol

Physical Properties
Molecular Weight: 329.4 g/mol	logS: -4.78076	SlogP: 3.2252	Reactive groups: 0

Topological Properties
Globularity: 0.0349132	Sterimol/B1: 3.12692	Sterimol/B2: 4.02517	Sterimol/B3: 4.43323
Sterimol/B4: 6.2421	Sterimol/L: 19.1292

Surface and Volume Properties
Accessible surface: 639.815	Positive charged surface: 433.576	Negative charged surface: 206.239	Volume: 327.5
Hydrophobic surface: 445.191	Hydrophilic surface: 194.624

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.