MMsINC Database Search


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MMsINC code: MMs00839078

Type: Neutral
Formula: C₁₇H₂₂N₄O₃

SMILES:

O1CCN(CC1)CCNC(=O)CN1N=C(c2c(cccc2)C1=O)C

InChI:

InChI=1/C17H22N4O3/c1-13-14-4-2-3-5-15(14)17(23)21(19-13)12-16(22)18-6-7-20-8-10-24-11-9-20/h2-5H,6-12H2,1H3,(H,18,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.99 kcal/mol

Physical Properties
Molecular Weight: 330.388 g/mol	logS: -2.45476	SlogP: 0.3148	Reactive groups: 0

Topological Properties
Globularity: 0.0596529	Sterimol/B1: 2.18267	Sterimol/B2: 3.53106	Sterimol/B3: 4.51082
Sterimol/B4: 7.31389	Sterimol/L: 18.8172

Surface and Volume Properties
Accessible surface: 602.648	Positive charged surface: 444.467	Negative charged surface: 158.181	Volume: 318.375
Hydrophobic surface: 490.042	Hydrophilic surface: 112.606

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs00839079
CHEMDIV-ZINC00204016