MMsINC Database Search


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

MMsINC code: MMs02132129

Type: Neutral
Formula: C₂₁H₂₁NO₂

SMILES:

O(C)c1cc2c(cc(cc2)C(C(=O)NCc2ccccc2)C)cc1

InChI:

InChI=1/C21H21NO2/c1-15(21(23)22-14-16-6-4-3-5-7-16)17-8-9-19-13-20(24-2)11-10-18(19)12-17/h3-13,15H,14H2,1-2H3,(H,22,23)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.4519 kcal/mol

Physical Properties
Molecular Weight: 319.404 g/mol	logS: -5.49041	SlogP: 4.5347	Reactive groups: 0

Topological Properties
Globularity: 0.0430589	Sterimol/B1: 2.35391	Sterimol/B2: 2.92679	Sterimol/B3: 5.34535
Sterimol/B4: 5.49895	Sterimol/L: 20.648

Surface and Volume Properties
Accessible surface: 608.338	Positive charged surface: 381.263	Negative charged surface: 216.004	Volume: 326.75
Hydrophobic surface: 541.819	Hydrophilic surface: 66.519

Pharmacophoric Properties
Hydrogen bond donors: 1	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.