MMsINC Database Search


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MMsINC code: MMs02292098

Type: Neutral
Formula: C₁₈H₂₂N₈O₄

SMILES:

O=C1N(C)C(=O)N(c2nc([nH]c12)CCCCc1[nH]c2c(n1)N(C)C(=O)N(C)C2
=O)C

InChI:

InChI=1/C18H22N8O4/c1-23-13-11(15(27)25(3)17(23)29)19-9(21-13)7-5-6-8-10-20-12-14(22-10)24(2)18(30)26(4)16(12)28/h5-8H2,1-4H3,(H,19,21)(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-35.5138 kcal/mol

Physical Properties
Molecular Weight: 414.426 g/mol	logS: -2.13534	SlogP: 0.98174	Reactive groups: 0

Topological Properties
Globularity: 0.0383151	Sterimol/B1: 2.08756	Sterimol/B2: 2.51149	Sterimol/B3: 5.42062
Sterimol/B4: 6.19056	Sterimol/L: 21.8324

Surface and Volume Properties
Accessible surface: 697.754	Positive charged surface: 564.734	Negative charged surface: 133.019	Volume: 362.75
Hydrophobic surface: 456.548	Hydrophilic surface: 241.206

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 8	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.