MMsINC Database Search


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

MMsINC code: MMs01002134

Type: Neutral
Formula: C₁₉H₂₇N₃O

SMILES:

O=C(NC1CCCCC1)C(N(CCC#N)C)c1ccc(cc1)C

InChI:

InChI=1/C19H27N3O/c1-15-9-11-16(12-10-15)18(22(2)14-6-13-20)19(23)21-17-7-4-3-5-8-17/h9-12,17-18H,3-8,14H2,1-2H3,(H,21,23)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.1136 kcal/mol

Physical Properties
Molecular Weight: 313.445 g/mol	logS: -3.63325	SlogP: 3.426	Reactive groups: 0

Topological Properties
Globularity: 0.0825852	Sterimol/B1: 2.25931	Sterimol/B2: 3.35108	Sterimol/B3: 4.10927
Sterimol/B4: 9.07378	Sterimol/L: 15.9858

Surface and Volume Properties
Accessible surface: 595.746	Positive charged surface: 432.644	Negative charged surface: 163.102	Volume: 332.875
Hydrophobic surface: 491.836	Hydrophilic surface: 103.91

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.