MMsINC Database Search


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

MMsINC code: MMs01609993

Type: Neutral
Formula: C₂₃H₂₉N₃O₂

SMILES:

O=C(NCC(=O)N1CCN(CC1)c1cccc(C)c1C)c1cc(C)c(cc1)C

InChI:

InChI=1/C23H29N3O2/c1-16-8-9-20(14-18(16)3)23(28)24-15-22(27)26-12-10-25(11-13-26)21-7-5-6-17(2)19(21)4/h5-9,14H,10-13,15H2,1-4H3,(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=164.673 kcal/mol

Physical Properties
Molecular Weight: 379.504 g/mol	logS: -5.05041	SlogP: 2.99888	Reactive groups: 0

Topological Properties
Globularity: 0.0417602	Sterimol/B1: 3.46265	Sterimol/B2: 3.55013	Sterimol/B3: 4.79569
Sterimol/B4: 5.29448	Sterimol/L: 21.8559

Surface and Volume Properties
Accessible surface: 692.644	Positive charged surface: 451.44	Negative charged surface: 241.204	Volume: 389.375
Hydrophobic surface: 605.994	Hydrophilic surface: 86.65

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.