MMsINC Database Search


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MMsINC code: MMs03076342

Type: Neutral
Formula: C₂₀H₂₆N₄O₂

SMILES:

O=C(NCCCCCCCCNC(=O)c1cccnc1)c1cccnc1

InChI:

InChI=1/C20H26N4O2/c25-19(17-9-7-11-21-15-17)23-13-5-3-1-2-4-6-14-24-20(26)18-10-8-12-22-16-18/h7-12,15-16H,1-6,13-14H2,(H,23,25)(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.7449 kcal/mol

Physical Properties
Molecular Weight: 354.454 g/mol	logS: -2.79272	SlogP: 2.977	Reactive groups: 0

Topological Properties
Globularity: 0.00547199	Sterimol/B1: 2.37436	Sterimol/B2: 2.37696	Sterimol/B3: 3.68204
Sterimol/B4: 4.05733	Sterimol/L: 25.7027

Surface and Volume Properties
Accessible surface: 705.951	Positive charged surface: 524.417	Negative charged surface: 181.533	Volume: 358
Hydrophobic surface: 588.277	Hydrophilic surface: 117.674

Pharmacophoric Properties
Hydrogen bond donors: 2	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.