MMsINC Database Search


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MMsINC code: MMs00288327

Type: Neutral
Formula: C₁₆H₂₅N₅O₂

SMILES:

O=C1NC(=O)N(c2nc(n(c12)CCCC)N1CCCCCC1)C

InChI:

InChI=1/C16H25N5O2/c1-3-4-11-21-12-13(19(2)16(23)18-14(12)22)17-15(21)20-9-7-5-6-8-10-20/h3-11H2,1-2H3,(H,18,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.4235 kcal/mol

Physical Properties
Molecular Weight: 319.409 g/mol	logS: -3.32359	SlogP: 2.6296	Reactive groups: 0

Topological Properties
Globularity: 0.13872	Sterimol/B1: 2.25273	Sterimol/B2: 2.40671	Sterimol/B3: 5.07
Sterimol/B4: 9.50744	Sterimol/L: 14.0766

Surface and Volume Properties
Accessible surface: 555.963	Positive charged surface: 428.375	Negative charged surface: 127.588	Volume: 313
Hydrophobic surface: 393.733	Hydrophilic surface: 162.23

Pharmacophoric Properties
Hydrogen bond donors: 1	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.