MMsINC Database Search


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MMsINC code: MMs00856074

Type: Neutral
Formula: C₁₈H₂₃N₅O₄

SMILES:

O=C1NC(=O)N(c2nc(n(c12)CCc1ccccc1)N(CCO)CCO)C

InChI:

InChI=1/C18H23N5O4/c1-21-15-14(16(26)20-18(21)27)23(8-7-13-5-3-2-4-6-13)17(19-15)22(9-11-24)10-12-25/h2-6,24-25H,7-12H2,1H3,(H,20,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.0012 kcal/mol

Physical Properties
Molecular Weight: 373.413 g/mol	logS: -2.74776	SlogP: 0.48277	Reactive groups: 0

Topological Properties
Globularity: 0.125958	Sterimol/B1: 2.97323	Sterimol/B2: 4.4462	Sterimol/B3: 5.32124
Sterimol/B4: 7.92919	Sterimol/L: 15.584

Surface and Volume Properties
Accessible surface: 610.451	Positive charged surface: 446.762	Negative charged surface: 163.689	Volume: 346
Hydrophobic surface: 407.596	Hydrophilic surface: 202.855

Pharmacophoric Properties
Hydrogen bond donors: 3	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.