MMsINC Database Search


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MMsINC code: MMs01081461

Type: Neutral
Formula: C₁₈H₂₅N₅O

SMILES:

O(CCCCC)c1ccc(NC(Nc2nc(cc(n2)C)C)=N)cc1

InChI:

InChI=1/C18H25N5O/c1-4-5-6-11-24-16-9-7-15(8-10-16)22-17(19)23-18-20-13(2)12-14(3)21-18/h7-10,12H,4-6,11H2,1-3H3,(H3,19,20,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.0105 kcal/mol

Physical Properties
Molecular Weight: 327.432 g/mol	logS: -5.19399	SlogP: 4.12121	Reactive groups: 0

Topological Properties
Globularity: 0.0163516	Sterimol/B1: 2.55695	Sterimol/B2: 4.15239	Sterimol/B3: 4.18317
Sterimol/B4: 4.84357	Sterimol/L: 22.7109

Surface and Volume Properties
Accessible surface: 666.765	Positive charged surface: 477.744	Negative charged surface: 189.021	Volume: 335.125
Hydrophobic surface: 534.08	Hydrophilic surface: 132.685

Pharmacophoric Properties
Hydrogen bond donors: 3	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.