MMsINC Database Search


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MMsINC code: MMs01195024

Type: Neutral
Formula: C₂₁H₃₂N₂O₂

SMILES:

O(CC)c1c2cc(n(c2ccc1)CC(C)C)C(=O)NCCCCCC

InChI:

InChI=1/C21H32N2O2/c1-5-7-8-9-13-22-21(24)19-14-17-18(23(19)15-16(3)4)11-10-12-20(17)25-6-2/h10-12,14,16H,5-9,13,15H2,1-4H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.8247 kcal/mol

Physical Properties
Molecular Weight: 344.499 g/mol	logS: -5.05082	SlogP: 5.2725	Reactive groups: 0

Topological Properties
Globularity: 0.0309708	Sterimol/B1: 3.35112	Sterimol/B2: 3.45974	Sterimol/B3: 6.66667
Sterimol/B4: 8.18038	Sterimol/L: 19.1638

Surface and Volume Properties
Accessible surface: 700.215	Positive charged surface: 510.63	Negative charged surface: 184.757	Volume: 374.5
Hydrophobic surface: 576.516	Hydrophilic surface: 123.699

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.