MMsINC Database Search


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MMsINC code: MMs00874795

Type: Neutral
Formula: C₂₄H₂₆N₆

SMILES:

n1cnc2n(ncc2c1N1CCN(CC1)c1cc(ccc1C)C)-c1cc(ccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=219.327 kcal/mol

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

Topological Properties
Globularity: 0.0419001	Sterimol/B1: 2.74384	Sterimol/B2: 3.83313	Sterimol/B3: 4.16777
Sterimol/B4: 7.17289	Sterimol/L: 20.4733

Surface and Volume Properties
Accessible surface: 694.189	Positive charged surface: 478.717	Negative charged surface: 210.75	Volume: 400.375
Hydrophobic surface: 610.077	Hydrophilic surface: 84.112

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.