MMsINC Database Search


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MMsINC code: MMs01192644

Type: Neutral
Formula: C₁₇H₂₄N₄O₃

SMILES:

OC(=O)c1cc2nc(n(c2cc1)C(C)C)CCNC(=O)NCCC

InChI:

InChI=1/C17H24N4O3/c1-4-8-18-17(24)19-9-7-15-20-13-10-12(16(22)23)5-6-14(13)21(15)11(2)3/h5-6,10-11H,4,7-9H2,1-3H3,(H,22,23)(H2,18,19,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=7.18116 kcal/mol

Physical Properties
Molecular Weight: 332.404 g/mol	logS: -2.73203	SlogP: 2.66257	Reactive groups: 1

Topological Properties
Globularity: 0.0453704	Sterimol/B1: 2.62416	Sterimol/B2: 4.5648	Sterimol/B3: 4.73555
Sterimol/B4: 6.13316	Sterimol/L: 20.6183

Surface and Volume Properties
Accessible surface: 618.267	Positive charged surface: 420.782	Negative charged surface: 197.485	Volume: 326.25
Hydrophobic surface: 363.88	Hydrophilic surface: 254.387

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs01192645
COMGENEX-ZINC06721988