MMsINC Database Search


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MMsINC code: MMs01132696

Type: Neutral
Formula: C₂₀H₂₆N₄O₂

SMILES:

O=C(NCc1cccnc1)c1cc(NC(=O)CCCC)ccc1N(C)C

InChI:

InChI=1/C20H26N4O2/c1-4-5-8-19(25)23-16-9-10-18(24(2)3)17(12-16)20(26)22-14-15-7-6-11-21-13-15/h6-7,9-13H,4-5,8,14H2,1-3H3,(H,22,26)(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.015 kcal/mol

Physical Properties
Molecular Weight: 354.454 g/mol	logS: -3.40984	SlogP: 3.4727	Reactive groups: 0

Topological Properties
Globularity: 0.0700471	Sterimol/B1: 3.23659	Sterimol/B2: 4.33669	Sterimol/B3: 4.44119
Sterimol/B4: 8.75145	Sterimol/L: 16.9299

Surface and Volume Properties
Accessible surface: 672.72	Positive charged surface: 522.38	Negative charged surface: 150.34	Volume: 360.375
Hydrophobic surface: 561.345	Hydrophilic surface: 111.375

Pharmacophoric Properties
Hydrogen bond donors: 2	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.