MMsINC Database Search


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MMsINC code: MMs00335527

Type: Neutral
Formula: C₂₁H₂₂N₄O₃

SMILES:

o1nc(nc1CCCC(=O)Nc1ccc(NC(=O)C)cc1)-c1ccc(cc1)C

InChI:

InChI=1/C21H22N4O3/c1-14-6-8-16(9-7-14)21-24-20(28-25-21)5-3-4-19(27)23-18-12-10-17(11-13-18)22-15(2)26/h6-13H,3-5H2,1-2H3,(H,22,26)(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.698 kcal/mol

Physical Properties
Molecular Weight: 378.432 g/mol	logS: -5.98225	SlogP: 3.96479	Reactive groups: 0

Topological Properties
Globularity: 0.0322115	Sterimol/B1: 2.47664	Sterimol/B2: 3.15141	Sterimol/B3: 4.14426
Sterimol/B4: 7.91956	Sterimol/L: 23.1718

Surface and Volume Properties
Accessible surface: 703.006	Positive charged surface: 435.931	Negative charged surface: 267.074	Volume: 365.125
Hydrophobic surface: 558.626	Hydrophilic surface: 144.38

Pharmacophoric Properties
Hydrogen bond donors: 2	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.