MMsINC Database Search


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MMsINC code: MMs00864673

Type: Neutral
Formula: C₂₅H₂₈N₆

SMILES:

n1cnc2n(ncc2c1N1CCN(CC1)c1cc(ccc1C)C)-c1ccc(cc1C)C

InChI:

InChI=1/C25H28N6/c1-17-6-8-22(20(4)13-17)31-25-21(15-28-31)24(26-16-27-25)30-11-9-29(10-12-30)23-14-18(2)5-7-19(23)3/h5-8,13-16H,9-12H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=229.459 kcal/mol

Physical Properties
Molecular Weight: 412.541 g/mol	logS: -6.43087	SlogP: 4.37578	Reactive groups: 0

Topological Properties
Globularity: 0.0400951	Sterimol/B1: 3.31829	Sterimol/B2: 4.39662	Sterimol/B3: 4.57987
Sterimol/B4: 5.17477	Sterimol/L: 21.2766

Surface and Volume Properties
Accessible surface: 712.199	Positive charged surface: 496.969	Negative charged surface: 211.448	Volume: 415.375
Hydrophobic surface: 632.797	Hydrophilic surface: 79.402

Pharmacophoric Properties
Hydrogen bond donors: 0	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.