MMsINC Database Search


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MMsINC code: MMs01038800

Type: Neutral
Formula: C₂₁H₂₅N₃O₂

SMILES:

O=C1N(C)C(=O)N(c2c1c(n(c2)C1CCCCCC1)-c1ccccc1)C

InChI:

InChI=1/C21H25N3O2/c1-22-17-14-24(16-12-8-3-4-9-13-16)19(15-10-6-5-7-11-15)18(17)20(25)23(2)21(22)26/h5-7,10-11,14,16H,3-4,8-9,12-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.5197 kcal/mol

Physical Properties
Molecular Weight: 351.45 g/mol	logS: -4.44469	SlogP: 4.7877	Reactive groups: 0

Topological Properties
Globularity: 0.104564	Sterimol/B1: 1.969	Sterimol/B2: 3.6945	Sterimol/B3: 4.17828
Sterimol/B4: 10.486	Sterimol/L: 14.8054

Surface and Volume Properties
Accessible surface: 582.046	Positive charged surface: 423.461	Negative charged surface: 158.585	Volume: 347.75
Hydrophobic surface: 514.507	Hydrophilic surface: 67.539

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.