MMsINC Database Search


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MMsINC code: MMs00706787

Type: Neutral
Formula: C₁₇H₂₉N₅O₂

SMILES:

O=C1NC(=O)N(c2nc(n(c12)CCC(C)C)NCCCCCC)C

InChI:

InChI=1/C17H29N5O2/c1-5-6-7-8-10-18-16-19-14-13(22(16)11-9-12(2)3)15(23)20-17(24)21(14)4/h12H,5-11H2,1-4H3,(H,18,19)(H,20,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-27.0722 kcal/mol

Physical Properties
Molecular Weight: 335.452 g/mol	logS: -4.82658	SlogP: 3.4874	Reactive groups: 0

Topological Properties
Globularity: 0.0415846	Sterimol/B1: 3.11499	Sterimol/B2: 3.38147	Sterimol/B3: 6.6215
Sterimol/B4: 7.05485	Sterimol/L: 17.5554

Surface and Volume Properties
Accessible surface: 650.087	Positive charged surface: 503.116	Negative charged surface: 146.971	Volume: 339.625
Hydrophobic surface: 440.944	Hydrophilic surface: 209.143

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.