MMsINC Database Search


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MMsINC code: MMs01651214

Type: Neutral
Formula: C₂₀H₁₈N₄O₃

SMILES:

O=C/1N(N=C(C)\C\1=N\OCC(=O)N1CCc2c1cccc2)c1ccccc1

InChI:

InChI=1/C20H18N4O3/c1-14-19(20(26)24(21-14)16-8-3-2-4-9-16)22-27-13-18(25)23-12-11-15-7-5-6-10-17(15)23/h2-10H,11-13H2,1H3/b22-19-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.23 kcal/mol

Physical Properties
Molecular Weight: 362.389 g/mol	logS: -4.80843	SlogP: 2.37097	Reactive groups: 0

Topological Properties
Globularity: 0.00579632	Sterimol/B1: 2.10915	Sterimol/B2: 2.37699	Sterimol/B3: 2.3878
Sterimol/B4: 8.79557	Sterimol/L: 19.3547

Surface and Volume Properties
Accessible surface: 638.081	Positive charged surface: 386.339	Negative charged surface: 251.742	Volume: 340.375
Hydrophobic surface: 531.145	Hydrophilic surface: 106.936

Pharmacophoric Properties
Hydrogen bond donors: 0	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.