MMsINC Database Search


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MMsINC code: MMs03205884

Type: Neutral
Formula: C₂₁H₂₅N₃O₂

SMILES:

O(C)c1ccc(cc1COC)-c1c2CCCCCCc2nc(N)c1C#N

InChI:

InChI=1/C21H25N3O2/c1-25-13-15-11-14(9-10-19(15)26-2)20-16-7-5-3-4-6-8-18(16)24-21(23)17(20)12-22/h9-11H,3-8,13H2,1-2H3,(H2,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.384 kcal/mol

Physical Properties
Molecular Weight: 351.45 g/mol	logS: -5.22202	SlogP: 4.28282	Reactive groups: 0

Topological Properties
Globularity: 0.244343	Sterimol/B1: 2.25625	Sterimol/B2: 3.18469	Sterimol/B3: 6.85747
Sterimol/B4: 7.44179	Sterimol/L: 14.151

Surface and Volume Properties
Accessible surface: 613.817	Positive charged surface: 479.273	Negative charged surface: 133.973	Volume: 352.375
Hydrophobic surface: 473.16	Hydrophilic surface: 140.657

Pharmacophoric Properties
Hydrogen bond donors: 1	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.