MMsINC Database Search


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MMsINC code: MMs03107836

Type: Neutral
Formula: C₁₆H₂₁N₅O

SMILES:

O=C(NCCNc1ncncc1-c1ccc(N(C)C)cc1)C

InChI:

InChI=1/C16H21N5O/c1-12(22)18-8-9-19-16-15(10-17-11-20-16)13-4-6-14(7-5-13)21(2)3/h4-7,10-11H,8-9H2,1-3H3,(H,18,22)(H,17,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.6493 kcal/mol

Physical Properties
Molecular Weight: 299.378 g/mol	logS: -2.92918	SlogP: 1.7576	Reactive groups: 0

Topological Properties
Globularity: 0.0517508	Sterimol/B1: 2.71033	Sterimol/B2: 3.0947	Sterimol/B3: 3.47928
Sterimol/B4: 9.37011	Sterimol/L: 16.0698

Surface and Volume Properties
Accessible surface: 578.518	Positive charged surface: 446.193	Negative charged surface: 128.149	Volume: 301.875
Hydrophobic surface: 455.027	Hydrophilic surface: 123.491

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.