MMsINC Database Search


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MMsINC code: MMs02308399

Type: Neutral
Formula: C₁₈H₂₂N₈O₄

SMILES:

O=C1N(C)C(=O)N(c2ncn(c12)CCCCn1c2c(nc1)N(C)C(=O)N(C)C2=O)C

InChI:

InChI=1/C18H22N8O4/c1-21-13-11(15(27)23(3)17(21)29)25(9-19-13)7-5-6-8-26-10-20-14-12(26)16(28)24(4)18(30)22(14)2/h9-10H,5-8H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-34.1314 kcal/mol

Physical Properties
Molecular Weight: 414.426 g/mol	logS: -2.18966	SlogP: 1.3764	Reactive groups: 0

Topological Properties
Globularity: 0.0260847	Sterimol/B1: 2.74913	Sterimol/B2: 3.59182	Sterimol/B3: 4.63432
Sterimol/B4: 5.68739	Sterimol/L: 19.2334

Surface and Volume Properties
Accessible surface: 667.6	Positive charged surface: 552.778	Negative charged surface: 114.822	Volume: 369.25
Hydrophobic surface: 493.124	Hydrophilic surface: 174.476

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.