MMsINC Database Search


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MMsINC code: MMs01167110

Type: Neutral
Formula: C₁₉H₂₆N₄O₂

SMILES:

o1nc(nc1C1CCN(CC1)C(=O)NCCCC)-c1cc(ccc1)C

InChI:

InChI=1/C19H26N4O2/c1-3-4-10-20-19(24)23-11-8-15(9-12-23)18-21-17(22-25-18)16-7-5-6-14(2)13-16/h5-7,13,15H,3-4,8-12H2,1-2H3,(H,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.9002 kcal/mol

Physical Properties
Molecular Weight: 342.443 g/mol	logS: -5.07162	SlogP: 3.73412	Reactive groups: 0

Topological Properties
Globularity: 0.034797	Sterimol/B1: 2.47019	Sterimol/B2: 3.06586	Sterimol/B3: 4.08512
Sterimol/B4: 6.68615	Sterimol/L: 22.0771

Surface and Volume Properties
Accessible surface: 661.372	Positive charged surface: 457.615	Negative charged surface: 203.758	Volume: 343.75
Hydrophobic surface: 551.992	Hydrophilic surface: 109.38

Pharmacophoric Properties
Hydrogen bond donors: 1	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.