MMsINC Database Search


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MMsINC code: MMs00859836

Type: Neutral
Formula: C₂₄H₂₆N₆

SMILES:

n1cnc2n(ncc2c1N1CCN(CC1)c1cccc(C)c1C)-c1cc(ccc1)C

InChI:

InChI=1/C24H26N6/c1-17-6-4-8-20(14-17)30-24-21(15-27-30)23(25-16-26-24)29-12-10-28(11-13-29)22-9-5-7-18(2)19(22)3/h4-9,14-16H,10-13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=223.196 kcal/mol

Physical Properties
Molecular Weight: 398.514 g/mol	logS: -6.2704	SlogP: 4.06736	Reactive groups: 0

Topological Properties
Globularity: 0.0488191	Sterimol/B1: 2.329	Sterimol/B2: 3.56432	Sterimol/B3: 5.17867
Sterimol/B4: 7.76065	Sterimol/L: 20.9844

Surface and Volume Properties
Accessible surface: 687.359	Positive charged surface: 469.141	Negative charged surface: 213.784	Volume: 400.625
Hydrophobic surface: 605.16	Hydrophilic surface: 82.199

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.