MMsINC Database Search


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MMsINC code: MMs01338492

Type: Neutral
Formula: C₁₈H₂₁N₅O

SMILES:

O1C(CN(CC1C)c1nc(nc2n(ncc12)-c1ccccc1)C)C

InChI:

InChI=1/C18H21N5O/c1-12-10-22(11-13(2)24-12)17-16-9-19-23(15-7-5-4-6-8-15)18(16)21-14(3)20-17/h4-9,12-13H,10-11H2,1-3H3/t12-,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.713 kcal/mol

Physical Properties
Molecular Weight: 323.4 g/mol	logS: -4.22969	SlogP: 2.73752	Reactive groups: 0

Topological Properties
Globularity: 0.0764521	Sterimol/B1: 2.06251	Sterimol/B2: 3.66427	Sterimol/B3: 4.37899
Sterimol/B4: 8.49782	Sterimol/L: 16.2639

Surface and Volume Properties
Accessible surface: 577.721	Positive charged surface: 390.874	Negative charged surface: 182.934	Volume: 317.5
Hydrophobic surface: 482.173	Hydrophilic surface: 95.548

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.