MMsINC Database Search


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MMsINC code: MMs00842040

Type: Neutral
Formula: C₂₁H₂₅N₃O

SMILES:

O=C(NC(CC)C)c1cc2nc(n(c2cc1)-c1cc(cc(c1)C)C)C

InChI:

InChI=1/C21H25N3O/c1-6-15(4)22-21(25)17-7-8-20-19(12-17)23-16(5)24(20)18-10-13(2)9-14(3)11-18/h7-12,15H,6H2,1-5H3,(H,22,25)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.6903 kcal/mol

Physical Properties
Molecular Weight: 335.451 g/mol	logS: -5.4649	SlogP: 4.47906	Reactive groups: 0

Topological Properties
Globularity: 0.0785212	Sterimol/B1: 2.88718	Sterimol/B2: 3.45261	Sterimol/B3: 5.49582
Sterimol/B4: 7.49722	Sterimol/L: 17.1821

Surface and Volume Properties
Accessible surface: 642.974	Positive charged surface: 406.045	Negative charged surface: 236.929	Volume: 352.625
Hydrophobic surface: 543.004	Hydrophilic surface: 99.97

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.