MMsINC Database Search


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MMsINC code: MMs00909145

Type: Neutral
Formula: C₂₂H₂₇N₃O₂

SMILES:

O1CCN(c2c1cccc2)CC(=O)N1CC(N(CC1)c1cc(ccc1)C)C

InChI:

InChI=1/C22H27N3O2/c1-17-6-5-7-19(14-17)25-11-10-24(15-18(25)2)22(26)16-23-12-13-27-21-9-4-3-8-20(21)23/h3-9,14,18H,10-13,15-16H2,1-2H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=227.771 kcal/mol

Physical Properties
Molecular Weight: 365.477 g/mol	logS: -4.24981	SlogP: 2.93112	Reactive groups: 0

Topological Properties
Globularity: 0.0504741	Sterimol/B1: 2.51871	Sterimol/B2: 4.78923	Sterimol/B3: 5.03658
Sterimol/B4: 5.17713	Sterimol/L: 18.7874

Surface and Volume Properties
Accessible surface: 639.416	Positive charged surface: 449.725	Negative charged surface: 189.69	Volume: 368.5
Hydrophobic surface: 571.535	Hydrophilic surface: 67.881

Pharmacophoric Properties
Hydrogen bond donors: 0	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.