MMsINC Database Search


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

MMsINC code: MMs02164101

Type: Neutral
Formula: C₂₁H₂₇NO

SMILES:

O=C(NC1CC(CCC1C(C)C)C)c1c2c(ccc1)cccc2

InChI:

InChI=1/C21H27NO/c1-14(2)17-12-11-15(3)13-20(17)22-21(23)19-10-6-8-16-7-4-5-9-18(16)19/h4-10,14-15,17,20H,11-13H2,1-3H3,(H,22,23)/t15-,17+,20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.6722 kcal/mol

Physical Properties
Molecular Weight: 309.453 g/mol	logS: -6.62746	SlogP: 5.0304	Reactive groups: 0

Topological Properties
Globularity: 0.108418	Sterimol/B1: 2.19672	Sterimol/B2: 2.87466	Sterimol/B3: 4.92516
Sterimol/B4: 8.95598	Sterimol/L: 15.0135

Surface and Volume Properties
Accessible surface: 580.186	Positive charged surface: 369.149	Negative charged surface: 199.675	Volume: 333.625
Hydrophobic surface: 501.596	Hydrophilic surface: 78.59

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.