MMsINC Database Search


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MMsINC code: MMs00917332

Type: Neutral
Formula: C₂₀H₂₆N₄O₂

SMILES:

O=C(Nc1cc2c(nc(N3CCC(CC3)C)cc2C)cc1)CNC(=O)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.863 kcal/mol

Physical Properties
Molecular Weight: 354.454 g/mol	logS: -4.3374	SlogP: 2.85412	Reactive groups: 0

Topological Properties
Globularity: 0.023683	Sterimol/B1: 2.14987	Sterimol/B2: 2.1535	Sterimol/B3: 4.5828
Sterimol/B4: 7.39704	Sterimol/L: 20.9627

Surface and Volume Properties
Accessible surface: 648.192	Positive charged surface: 457.583	Negative charged surface: 185.939	Volume: 351.375
Hydrophobic surface: 498.339	Hydrophilic surface: 149.853

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.