MMsINC Database Search


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MMsINC code: MMs01297778

Type: Neutral
Formula: C₁₈H₂₀N₄O₄

SMILES:

O(C(=O)c1c2nc3c(nc2n(CCCO)c1NC(=O)C)cccc3)CC

InChI:

InChI=1/C18H20N4O4/c1-3-26-18(25)14-15-17(21-13-8-5-4-7-12(13)20-15)22(9-6-10-23)16(14)19-11(2)24/h4-5,7-8,23H,3,6,9-10H2,1-2H3,(H,19,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.317 kcal/mol

Physical Properties
Molecular Weight: 356.382 g/mol	logS: -3.77529	SlogP: 2.3684	Reactive groups: 0

Topological Properties
Globularity: 0.154148	Sterimol/B1: 2.32764	Sterimol/B2: 2.40286	Sterimol/B3: 6.29086
Sterimol/B4: 12.0116	Sterimol/L: 14.9157

Surface and Volume Properties
Accessible surface: 636.685	Positive charged surface: 422.296	Negative charged surface: 214.389	Volume: 331.5
Hydrophobic surface: 455.318	Hydrophilic surface: 181.367

Pharmacophoric Properties
Hydrogen bond donors: 2	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.