MMsINC Database Search


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MMsINC code: MMs01015689

Type: Neutral
Formula: C₂₀H₂₄N₄O₂

SMILES:

O(CCn1c2ncccc2nc1CCC(=O)Nc1cccc(C)c1C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.2686 kcal/mol

Physical Properties
Molecular Weight: 352.438 g/mol	logS: -4.19974	SlogP: 3.53221	Reactive groups: 0

Topological Properties
Globularity: 0.0599515	Sterimol/B1: 3.29605	Sterimol/B2: 4.36015	Sterimol/B3: 5.36798
Sterimol/B4: 5.87938	Sterimol/L: 18.4285

Surface and Volume Properties
Accessible surface: 640.566	Positive charged surface: 457.615	Negative charged surface: 182.951	Volume: 352.125
Hydrophobic surface: 568.745	Hydrophilic surface: 71.821

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.