MMsINC Database Search


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MMsINC code: MMs01001836

Type: Neutral
Formula: C₂₁H₂₁N₃O₃

SMILES:

O(C)c1ccccc1NC(=O)c1cc2N=C3N(CCCCC3)C(=O)c2cc1

InChI:

InChI=1/C21H21N3O3/c1-27-18-8-5-4-7-16(18)23-20(25)14-10-11-15-17(13-14)22-19-9-3-2-6-12-24(19)21(15)26/h4-5,7-8,10-11,13H,2-3,6,9,12H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.9486 kcal/mol

Physical Properties
Molecular Weight: 363.417 g/mol	logS: -4.7419	SlogP: 4.0073	Reactive groups: 0

Topological Properties
Globularity: 0.0192384	Sterimol/B1: 2.53689	Sterimol/B2: 2.81254	Sterimol/B3: 3.5819
Sterimol/B4: 7.32673	Sterimol/L: 18.4662

Surface and Volume Properties
Accessible surface: 618.462	Positive charged surface: 417.305	Negative charged surface: 201.156	Volume: 346.375
Hydrophobic surface: 533.162	Hydrophilic surface: 85.3

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.