MMsINC Database Search


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

MMsINC code: MMs03646766

Type: Neutral
Formula: C₁₈H₂₁N₃O

SMILES:

O(CCC)c1ccc(cc1)-c1c(C)c(nc(N)c1C#N)CC

InChI:

InChI=1/C18H21N3O/c1-4-10-22-14-8-6-13(7-9-14)17-12(3)16(5-2)21-18(20)15(17)11-19/h6-9H,4-5,10H2,1-3H3,(H2,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.6015 kcal/mol

Physical Properties
Molecular Weight: 295.386 g/mol	logS: -4.19118	SlogP: 3.86207	Reactive groups: 0

Topological Properties
Globularity: 0.054541	Sterimol/B1: 2.51939	Sterimol/B2: 3.92476	Sterimol/B3: 4.40123
Sterimol/B4: 6.89433	Sterimol/L: 16.5729

Surface and Volume Properties
Accessible surface: 574.141	Positive charged surface: 381.622	Negative charged surface: 191.1	Volume: 306.375
Hydrophobic surface: 389.75	Hydrophilic surface: 184.391

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