MMsINC Database Search


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MMsINC code: MMs01142218

Type: Neutral
Formula: C₁₉H₂₄N₄O₂

SMILES:

O=C(N(CCCC)CCC(=O)NCc1ccccc1)c1nccnc1

InChI:

InChI=1/C19H24N4O2/c1-2-3-12-23(19(25)17-15-20-10-11-21-17)13-9-18(24)22-14-16-7-5-4-6-8-16/h4-8,10-11,15H,2-3,9,12-14H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.6716 kcal/mol

Physical Properties
Molecular Weight: 340.427 g/mol	logS: -1.92825	SlogP: 2.6918	Reactive groups: 0

Topological Properties
Globularity: 0.0525602	Sterimol/B1: 2.34067	Sterimol/B2: 3.10904	Sterimol/B3: 3.89879
Sterimol/B4: 9.37272	Sterimol/L: 18.0447

Surface and Volume Properties
Accessible surface: 638.86	Positive charged surface: 457.052	Negative charged surface: 181.808	Volume: 344.625
Hydrophobic surface: 518.946	Hydrophilic surface: 119.914

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.