MMsINC Database Search


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MMsINC code: MMs00866523

Type: Neutral
Formula: C₂₅H₂₈N₆

SMILES:

n1cnc2n(ncc2c1N1CCN(CC1)c1cccc(C)c1C)-c1ccc(cc1C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=233.566 kcal/mol

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

Topological Properties
Globularity: 0.0468462	Sterimol/B1: 3.7657	Sterimol/B2: 4.47503	Sterimol/B3: 4.93717
Sterimol/B4: 5.27712	Sterimol/L: 21.9003

Surface and Volume Properties
Accessible surface: 710.037	Positive charged surface: 493.229	Negative charged surface: 213.63	Volume: 415.75
Hydrophobic surface: 627.803	Hydrophilic surface: 82.234

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.