MMsINC Database Search


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MMsINC code: MMs01064103

Type: Neutral
Formula: C₁₆H₂₅N₅O

SMILES:

O(C(C)C)CCCNc1ncnc2n3CCCCCc3nc12

InChI:

InChI=1/C16H25N5O/c1-12(2)22-10-6-8-17-15-14-16(19-11-18-15)21-9-5-3-4-7-13(21)20-14/h11-12H,3-10H2,1-2H3,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.7364 kcal/mol

Physical Properties
Molecular Weight: 303.41 g/mol	logS: -3.0935	SlogP: 3.04607	Reactive groups: 0

Topological Properties
Globularity: 0.0259212	Sterimol/B1: 2.13	Sterimol/B2: 4.38774	Sterimol/B3: 4.4623
Sterimol/B4: 5.60343	Sterimol/L: 19.0592

Surface and Volume Properties
Accessible surface: 596.839	Positive charged surface: 490.608	Negative charged surface: 106.231	Volume: 308.875
Hydrophobic surface: 448.115	Hydrophilic surface: 148.724

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.