MMsINC Database Search


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MMsINC code: MMs01971009

Type: Neutral
Formula: C₁₈H₂₁N₃O₆

SMILES:

O1c2c(OC1)cc1N(C=C(C(=O)NCCC(=O)NCCO)C(=O)c1c2)CC

InChI:

InChI=1/C18H21N3O6/c1-2-21-9-12(18(25)20-4-3-16(23)19-5-6-22)17(24)11-7-14-15(8-13(11)21)27-10-26-14/h7-9,22H,2-6,10H2,1H3,(H,19,23)(H,20,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.1435 kcal/mol

Physical Properties
Molecular Weight: 375.381 g/mol	logS: -2.35503	SlogP: -0.0634	Reactive groups: 1

Topological Properties
Globularity: 0.0150193	Sterimol/B1: 2.03786	Sterimol/B2: 2.22095	Sterimol/B3: 3.44404
Sterimol/B4: 8.65415	Sterimol/L: 19.5085

Surface and Volume Properties
Accessible surface: 644.101	Positive charged surface: 464.001	Negative charged surface: 180.1	Volume: 336.5
Hydrophobic surface: 388.893	Hydrophilic surface: 255.208

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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.