MMsINC Database Search


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MMsINC code: MMs01778865

Type: Neutral
Formula: C₂₁H₂₂N₄O₂

SMILES:

O=C(NC(=C(C)C)C(=O)NCCc1[nH]c2c(n1)cccc2)c1ccccc1

InChI:

InChI=1/C21H22N4O2/c1-14(2)19(25-20(26)15-8-4-3-5-9-15)21(27)22-13-12-18-23-16-10-6-7-11-17(16)24-18/h3-11H,12-13H2,1-2H3,(H,22,27)(H,23,24)(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.049 kcal/mol

Physical Properties
Molecular Weight: 362.433 g/mol	logS: -4.38015	SlogP: 2.94547	Reactive groups: 0

Topological Properties
Globularity: 0.0532381	Sterimol/B1: 3.20558	Sterimol/B2: 3.48395	Sterimol/B3: 4.16192
Sterimol/B4: 9.32287	Sterimol/L: 17.7022

Surface and Volume Properties
Accessible surface: 662.832	Positive charged surface: 409.785	Negative charged surface: 253.047	Volume: 357.75
Hydrophobic surface: 566.636	Hydrophilic surface: 96.196

Pharmacophoric Properties
Hydrogen bond donors: 4	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.