MMsINC Database Search


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

MMsINC code: MMs00870517

Type: Neutral
Formula: C₂₁H₂₅NO₂

SMILES:

O1c2c(cccc2)C(c2c1cccc2)C(=O)NC(CCCCC)C

InChI:

InChI=1/C21H25NO2/c1-3-4-5-10-15(2)22-21(23)20-16-11-6-8-13-18(16)24-19-14-9-7-12-17(19)20/h6-9,11-15,20H,3-5,10H2,1-2H3,(H,22,23)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.2233 kcal/mol

Physical Properties
Molecular Weight: 323.436 g/mol	logS: -6.18574	SlogP: 5.0092	Reactive groups: 0

Topological Properties
Globularity: 0.0935413	Sterimol/B1: 2.82338	Sterimol/B2: 4.57898	Sterimol/B3: 4.83161
Sterimol/B4: 7.2486	Sterimol/L: 16.4145

Surface and Volume Properties
Accessible surface: 597.179	Positive charged surface: 393.747	Negative charged surface: 203.431	Volume: 337.875
Hydrophobic surface: 530.621	Hydrophilic surface: 66.558

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.