MMsINC Database Search


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MMsINC code: MMs01754521

Type: Neutral
Formula: C₂₀H₂₅N₅

SMILES:

n1cnc2n(ncc2c1NC1CC(CC(C1)C)(C)C)-c1ccccc1

InChI:

InChI=1/C20H25N5/c1-14-9-15(11-20(2,3)10-14)24-18-17-12-23-25(19(17)22-13-21-18)16-7-5-4-6-8-16/h4-8,12-15H,9-11H2,1-3H3,(H,21,22,24)/t14-,15+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.0096 kcal/mol

Physical Properties
Molecular Weight: 335.455 g/mol	logS: -6.17735	SlogP: 4.4422	Reactive groups: 0

Topological Properties
Globularity: 0.0534331	Sterimol/B1: 2.28133	Sterimol/B2: 2.53171	Sterimol/B3: 5.09363
Sterimol/B4: 6.98586	Sterimol/L: 18.3597

Surface and Volume Properties
Accessible surface: 613.301	Positive charged surface: 427.407	Negative charged surface: 180.685	Volume: 343.75
Hydrophobic surface: 486.905	Hydrophilic surface: 126.396

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.