MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03451037

Type: Neutral
Formula: C₂₁H₂₅NO₃

SMILES:

O1C2=C(CCCCCC2)C(O)=C(C(C2CC2)c2cc(N)ccc2)C1=O

InChI:

InChI=1/C21H25NO3/c22-15-7-5-6-14(12-15)18(13-10-11-13)19-20(23)16-8-3-1-2-4-9-17(16)25-21(19)24/h5-7,12-13,18,23H,1-4,8-11,22H2/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.815 kcal/mol

Physical Properties
Molecular Weight: 339.435 g/mol	logS: -5.89219	SlogP: 4.7396	Reactive groups: 0

Topological Properties
Globularity: 0.134667	Sterimol/B1: 2.47775	Sterimol/B2: 3.23631	Sterimol/B3: 5.14778
Sterimol/B4: 7.77488	Sterimol/L: 13.5784

Surface and Volume Properties
Accessible surface: 559.96	Positive charged surface: 398.123	Negative charged surface: 161.837	Volume: 334
Hydrophobic surface: 419.389	Hydrophilic surface: 140.571

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.