MMsINC Database Search


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MMsINC code: MMs00874572

Type: Neutral
Formula: C₂₃H₂₄N₆

SMILES:

n1cnc2n(ncc2c1N1CCN(CC1)c1cc(ccc1C)C)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=216.674 kcal/mol

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

Topological Properties
Globularity: 0.0619776	Sterimol/B1: 2.18359	Sterimol/B2: 2.43069	Sterimol/B3: 5.89999
Sterimol/B4: 7.299	Sterimol/L: 20.4004

Surface and Volume Properties
Accessible surface: 668.199	Positive charged surface: 453.035	Negative charged surface: 210.45	Volume: 383.375
Hydrophobic surface: 584.988	Hydrophilic surface: 83.211

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.