MMsINC Database Search


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MMsINC code: MMs00841884

Type: Neutral
Formula: C₂₁H₂₅N₃O

SMILES:

O=C(NC(CC)C)c1cc2nc(n(c2cc1)-c1ccc(cc1)CC)C

InChI:

InChI=1/C21H25N3O/c1-5-14(3)22-21(25)17-9-12-20-19(13-17)23-15(4)24(20)18-10-7-16(6-2)8-11-18/h7-14H,5-6H2,1-4H3,(H,22,25)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.4485 kcal/mol

Physical Properties
Molecular Weight: 335.451 g/mol	logS: -5.5062	SlogP: 4.42459	Reactive groups: 0

Topological Properties
Globularity: 0.0534992	Sterimol/B1: 2.13912	Sterimol/B2: 3.70488	Sterimol/B3: 3.89705
Sterimol/B4: 9.37385	Sterimol/L: 17.5255

Surface and Volume Properties
Accessible surface: 637.973	Positive charged surface: 406.189	Negative charged surface: 231.783	Volume: 352
Hydrophobic surface: 516.219	Hydrophilic surface: 121.754

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.