MMsINC Database Search


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MMsINC code: MMs02817673

Type: Neutral
Formula: C₂₃H₂₄N₄

SMILES:

n12CCCc3c1c(nc2CCCc1n2CCCc4c2c(n1)ccc4)ccc3

InChI:

InChI=1/C23H24N4/c1-6-16-8-4-14-26-20(24-18(10-1)22(16)26)12-3-13-21-25-19-11-2-7-17-9-5-15-27(21)23(17)19/h1-2,6-7,10-11H,3-5,8-9,12-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.8595 kcal/mol

Physical Properties
Molecular Weight: 356.473 g/mol	logS: -4.51339	SlogP: 4.98638	Reactive groups: 0

Topological Properties
Globularity: 0.0890124	Sterimol/B1: 2.097	Sterimol/B2: 3.01506	Sterimol/B3: 5.56195
Sterimol/B4: 7.4072	Sterimol/L: 16.9005

Surface and Volume Properties
Accessible surface: 640.784	Positive charged surface: 446.815	Negative charged surface: 193.969	Volume: 359.25
Hydrophobic surface: 590.15	Hydrophilic surface: 50.634

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 0

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Ions/Tautomers related molecules: no related molecules available.