MMsINC Database Search


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MMsINC code: MMs01402285

Type: Neutral
Formula: C₁₈H₂₁N₃O₆

SMILES:

O=C1N(CCCC)C(=O)N(CC(=O)Nc2ccc(cc2)C(OCC)=O)C1=O

InChI:

InChI=1/C18H21N3O6/c1-3-5-10-20-15(23)16(24)21(18(20)26)11-14(22)19-13-8-6-12(7-9-13)17(25)27-4-2/h6-9H,3-5,10-11H2,1-2H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.9366 kcal/mol

Physical Properties
Molecular Weight: 375.381 g/mol	logS: -4.06538	SlogP: 1.3927	Reactive groups: 0

Topological Properties
Globularity: 0.0429966	Sterimol/B1: 2.58309	Sterimol/B2: 4.30477	Sterimol/B3: 5.57337
Sterimol/B4: 5.97516	Sterimol/L: 21.3772

Surface and Volume Properties
Accessible surface: 671.255	Positive charged surface: 427.834	Negative charged surface: 243.422	Volume: 341.25
Hydrophobic surface: 424.814	Hydrophilic surface: 246.441

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.