MMsINC Database Search


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MMsINC code: MMs03428048

Type: Neutral
Formula: C₁₈H₂₄N₄O₄

SMILES:

O(CC)c1cc(cc(OCC)c1C(OCC)=O)Cc1cnc(nc1N)N

InChI:

InChI=1/C18H24N4O4/c1-4-24-13-8-11(7-12-10-21-18(20)22-16(12)19)9-14(25-5-2)15(13)17(23)26-6-3/h8-10H,4-7H2,1-3H3,(H4,19,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.3207 kcal/mol

Physical Properties
Molecular Weight: 360.414 g/mol	logS: -3.90955	SlogP: 2.20587	Reactive groups: 0

Topological Properties
Globularity: 0.226124	Sterimol/B1: 2.44442	Sterimol/B2: 3.00786	Sterimol/B3: 5.72594
Sterimol/B4: 11.9057	Sterimol/L: 15.1119

Surface and Volume Properties
Accessible surface: 663.659	Positive charged surface: 493.028	Negative charged surface: 170.631	Volume: 346.5
Hydrophobic surface: 396.661	Hydrophilic surface: 266.998

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.