MMsINC Database Search


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MMsINC code: MMs01009320

Type: Neutral
Formula: C₂₂H₃₀N₂O₃

SMILES:

O1C2(CCCCC2)C(C(=O)Nc2ccc(N(CC)CC)cc2C)=C(C)C1=O

InChI:

InChI=1/C22H30N2O3/c1-5-24(6-2)17-10-11-18(15(3)14-17)23-20(25)19-16(4)21(26)27-22(19)12-8-7-9-13-22/h10-11,14H,5-9,12-13H2,1-4H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.1221 kcal/mol

Physical Properties
Molecular Weight: 370.493 g/mol	logS: -4.88978	SlogP: 4.35592	Reactive groups: 0

Topological Properties
Globularity: 0.0855126	Sterimol/B1: 2.38655	Sterimol/B2: 4.65061	Sterimol/B3: 5.69577
Sterimol/B4: 6.07277	Sterimol/L: 15.7542

Surface and Volume Properties
Accessible surface: 639.324	Positive charged surface: 436.834	Negative charged surface: 202.49	Volume: 377.25
Hydrophobic surface: 508.163	Hydrophilic surface: 131.161

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.