MMsINC Database Search


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MMsINC code: MMs02612861

Type: Neutral
Formula: C₁₈H₂₃N₅O₄

SMILES:

O(C)c1ccccc1NC(=O)N1CCN(CC1)c1nc(OC)cc(OC)n1

InChI:

InChI=1/C18H23N5O4/c1-25-14-7-5-4-6-13(14)19-18(24)23-10-8-22(9-11-23)17-20-15(26-2)12-16(21-17)27-3/h4-7,12H,8-11H2,1-3H3,(H,19,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.4086 kcal/mol

Physical Properties
Molecular Weight: 373.413 g/mol	logS: -3.47105	SlogP: 1.8565	Reactive groups: 0

Topological Properties
Globularity: 0.0728836	Sterimol/B1: 2.44063	Sterimol/B2: 3.27206	Sterimol/B3: 5.55916
Sterimol/B4: 8.1116	Sterimol/L: 17.2841

Surface and Volume Properties
Accessible surface: 650.313	Positive charged surface: 522.431	Negative charged surface: 127.882	Volume: 351.125
Hydrophobic surface: 547.968	Hydrophilic surface: 102.345

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.