MMsINC Database Search


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

MMsINC code: MMs00842620

Type: Neutral
Formula: C₂₁H₃₀N₂O₂

SMILES:

O=C1N(Cc2ccc(cc2)C)C(CC1)(C(=O)NC1CCCCCC1)C

InChI:

InChI=1/C21H30N2O2/c1-16-9-11-17(12-10-16)15-23-19(24)13-14-21(23,2)20(25)22-18-7-5-3-4-6-8-18/h9-12,18H,3-8,13-15H2,1-2H3,(H,22,25)/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.3202 kcal/mol

Physical Properties
Molecular Weight: 342.483 g/mol	logS: -4.61761	SlogP: 3.98152	Reactive groups: 0

Topological Properties
Globularity: 0.102422	Sterimol/B1: 3.19883	Sterimol/B2: 3.72856	Sterimol/B3: 4.85975
Sterimol/B4: 6.46881	Sterimol/L: 17.3178

Surface and Volume Properties
Accessible surface: 602.711	Positive charged surface: 407.356	Negative charged surface: 195.355	Volume: 356.75
Hydrophobic surface: 537.71	Hydrophilic surface: 65.001

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.