MMsINC Database Search


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MMsINC code: MMs01171489

Type: Neutral
Formula: C₂₀H₂₆N₄O₂

SMILES:

O=C(N(CCC(C)C)CCC(=O)Nc1ccc(cc1)C)c1nccnc1

InChI:

InChI=1/C20H26N4O2/c1-15(2)8-12-24(20(26)18-14-21-10-11-22-18)13-9-19(25)23-17-6-4-16(3)5-7-17/h4-7,10-11,14-15H,8-9,12-13H2,1-3H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.045 kcal/mol

Physical Properties
Molecular Weight: 354.454 g/mol	logS: -2.97335	SlogP: 3.30212	Reactive groups: 0

Topological Properties
Globularity: 0.0541208	Sterimol/B1: 2.54957	Sterimol/B2: 3.46032	Sterimol/B3: 4.12498
Sterimol/B4: 9.162	Sterimol/L: 17.7242

Surface and Volume Properties
Accessible surface: 661.734	Positive charged surface: 467.911	Negative charged surface: 193.823	Volume: 358.875
Hydrophobic surface: 535.927	Hydrophilic surface: 125.807

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.