MMsINC Database Search


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MMsINC code: MMs00923330

Type: Neutral
Formula: C₂₀H₂₅N₅O₂

SMILES:

O1N=C(CC1C(=O)N1CCN(CC1)c1ccccc1)c1cnn(CC)c1C

InChI:

InChI=1/C20H25N5O2/c1-3-25-15(2)17(14-21-25)18-13-19(27-22-18)20(26)24-11-9-23(10-12-24)16-7-5-4-6-8-16/h4-8,14,19H,3,9-13H2,1-2H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=154.741 kcal/mol

Physical Properties
Molecular Weight: 367.453 g/mol	logS: -2.85592	SlogP: 2.31962	Reactive groups: 0

Topological Properties
Globularity: 0.0500539	Sterimol/B1: 3.17178	Sterimol/B2: 3.22652	Sterimol/B3: 4.52595
Sterimol/B4: 7.2719	Sterimol/L: 18.4174

Surface and Volume Properties
Accessible surface: 642.619	Positive charged surface: 432.855	Negative charged surface: 209.764	Volume: 360.125
Hydrophobic surface: 514.104	Hydrophilic surface: 128.515

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.