MMsINC Database Search


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MMsINC code: MMs01015697

Type: Neutral
Formula: C₂₀H₂₄N₄O₂

SMILES:

O(CCn1c2ncccc2nc1CCC(=O)Nc1cc(ccc1)CC)C

InChI:

InChI=1/C20H24N4O2/c1-3-15-6-4-7-16(14-15)22-19(25)10-9-18-23-17-8-5-11-21-20(17)24(18)12-13-26-2/h4-8,11,14H,3,9-10,12-13H2,1-2H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.0233 kcal/mol

Physical Properties
Molecular Weight: 352.438 g/mol	logS: -4.55449	SlogP: 3.47774	Reactive groups: 0

Topological Properties
Globularity: 0.053035	Sterimol/B1: 2.25867	Sterimol/B2: 5.23073	Sterimol/B3: 5.30138
Sterimol/B4: 6.08371	Sterimol/L: 18.9647

Surface and Volume Properties
Accessible surface: 663.445	Positive charged surface: 485.391	Negative charged surface: 178.054	Volume: 353.625
Hydrophobic surface: 555.558	Hydrophilic surface: 107.887

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.