MMsINC Database Search


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MMsINC code: MMs02957699

Type: Neutral
Formula: C₂₁H₂₅N₃O₂

SMILES:

O(C(C)C)c1ccc(cc1)CNC(=O)C(n1nc(c2c1cccc2)C)C

InChI:

InChI=1/C21H25N3O2/c1-14(2)26-18-11-9-17(10-12-18)13-22-21(25)16(4)24-20-8-6-5-7-19(20)15(3)23-24/h5-12,14,16H,13H2,1-4H3,(H,22,25)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.4714 kcal/mol

Physical Properties
Molecular Weight: 351.45 g/mol	logS: -4.84748	SlogP: 4.37122	Reactive groups: 0

Topological Properties
Globularity: 0.0451818	Sterimol/B1: 2.34217	Sterimol/B2: 2.97215	Sterimol/B3: 4.94923
Sterimol/B4: 7.79906	Sterimol/L: 19.518

Surface and Volume Properties
Accessible surface: 676.548	Positive charged surface: 421.527	Negative charged surface: 249.785	Volume: 360.5
Hydrophobic surface: 562.541	Hydrophilic surface: 114.007

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.