MMsINC Database Search


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MMsINC code: MMs01969307

Type: Neutral
Formula: C₂₀H₂₄N₄O

SMILES:

O1CCN(CC1)c1ncnc2n(CCc3ccccc3)c(C)c(c12)C

InChI:

InChI=1/C20H24N4O/c1-15-16(2)24(9-8-17-6-4-3-5-7-17)20-18(15)19(21-14-22-20)23-10-12-25-13-11-23/h3-7,14H,8-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.959 kcal/mol

Physical Properties
Molecular Weight: 336.439 g/mol	logS: -4.54209	SlogP: 3.39381	Reactive groups: 0

Topological Properties
Globularity: 0.048161	Sterimol/B1: 2.69574	Sterimol/B2: 3.5548	Sterimol/B3: 3.83214
Sterimol/B4: 7.72759	Sterimol/L: 17.9988

Surface and Volume Properties
Accessible surface: 598.006	Positive charged surface: 438.682	Negative charged surface: 156.218	Volume: 345.375
Hydrophobic surface: 522.636	Hydrophilic surface: 75.37

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.