MMsINC Database Search


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

MMsINC code: MMs03828142

Type: Neutral
Formula: C₁₈H₂₅N₃O₂

SMILES:

OCCCn1c(C)c(-c2ccc(N(C)C)cc2)c(C(=O)N)c1C

InChI:

InChI=1/C18H25N3O2/c1-12-16(14-6-8-15(9-7-14)20(3)4)17(18(19)23)13(2)21(12)10-5-11-22/h6-9,22H,5,10-11H2,1-4H3,(H2,19,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.2625 kcal/mol

Physical Properties
Molecular Weight: 315.417 g/mol	logS: -2.95403	SlogP: 2.58564	Reactive groups: 0

Topological Properties
Globularity: 0.0749541	Sterimol/B1: 2.09611	Sterimol/B2: 2.42198	Sterimol/B3: 4.50938
Sterimol/B4: 7.42616	Sterimol/L: 16.9735

Surface and Volume Properties
Accessible surface: 596.969	Positive charged surface: 444.504	Negative charged surface: 152.465	Volume: 324.375
Hydrophobic surface: 444.233	Hydrophilic surface: 152.736

Pharmacophoric Properties
Hydrogen bond donors: 2	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.