MMsINC Database Search


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

MMsINC code: MMs02877678

Type: Neutral
Formula: C₂₁H₂₇NO

SMILES:

O=C(NC(CCCC(C)C)C)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C21H27NO/c1-16(2)8-7-9-17(3)22-21(23)20-14-12-19(13-15-20)18-10-5-4-6-11-18/h4-6,10-17H,7-9H2,1-3H3,(H,22,23)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.4381 kcal/mol

Physical Properties
Molecular Weight: 309.453 g/mol	logS: -6.87446	SlogP: 5.2982	Reactive groups: 0

Topological Properties
Globularity: 0.0650276	Sterimol/B1: 2.09543	Sterimol/B2: 3.73607	Sterimol/B3: 5.30457
Sterimol/B4: 7.47833	Sterimol/L: 18.1531

Surface and Volume Properties
Accessible surface: 635.795	Positive charged surface: 382.064	Negative charged surface: 242.79	Volume: 342.5
Hydrophobic surface: 541.475	Hydrophilic surface: 94.32

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.