MMsINC Database Search


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MMsINC code: MMs01648053

Type: Neutral
Formula: C₂₁H₂₂N₄O₃

SMILES:

O(C)c1ccc(N2CCN(CC2)C(=O)COc2ncnc3c2cccc3)cc1

InChI:

InChI=1/C21H22N4O3/c1-27-17-8-6-16(7-9-17)24-10-12-25(13-11-24)20(26)14-28-21-18-4-2-3-5-19(18)22-15-23-21/h2-9,15H,10-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=156.508 kcal/mol

Physical Properties
Molecular Weight: 378.432 g/mol	logS: -4.48361	SlogP: 2.366	Reactive groups: 0

Topological Properties
Globularity: 0.0482391	Sterimol/B1: 2.29596	Sterimol/B2: 4.03624	Sterimol/B3: 5.46494
Sterimol/B4: 6.15134	Sterimol/L: 21.4674

Surface and Volume Properties
Accessible surface: 652.766	Positive charged surface: 464.954	Negative charged surface: 182.969	Volume: 358
Hydrophobic surface: 525.251	Hydrophilic surface: 127.515

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.