MMsINC Database Search


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MMsINC code: MMs00866530

Type: Neutral
Formula: C₂₃H₂₄N₆

SMILES:

n1cnc2n(ncc2c1N1CCN(CC1)c1cccc(C)c1C)-c1ccccc1

InChI:

InChI=1/C23H24N6/c1-17-7-6-10-21(18(17)2)27-11-13-28(14-12-27)22-20-15-26-29(23(20)25-16-24-22)19-8-4-3-5-9-19/h3-10,15-16H,11-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=223.935 kcal/mol

Physical Properties
Molecular Weight: 384.487 g/mol	logS: -5.79648	SlogP: 3.75894	Reactive groups: 0

Topological Properties
Globularity: 0.0486876	Sterimol/B1: 2.37305	Sterimol/B2: 4.22628	Sterimol/B3: 4.84599
Sterimol/B4: 5.31359	Sterimol/L: 20.7856

Surface and Volume Properties
Accessible surface: 661.085	Positive charged surface: 444.323	Negative charged surface: 212.488	Volume: 381.75
Hydrophobic surface: 578.829	Hydrophilic surface: 82.256

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.