MMsINC Database Search


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

MMsINC code: MMs00347169

Type: Neutral
Formula: C₁₈H₂₃N₃O₂

SMILES:

o1nc(nc1CNC(=O)CCC1CCCC1)-c1ccc(cc1)C

InChI:

InChI=1/C18H23N3O2/c1-13-6-9-15(10-7-13)18-20-17(23-21-18)12-19-16(22)11-8-14-4-2-3-5-14/h6-7,9-10,14H,2-5,8,11-12H2,1H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.2728 kcal/mol

Physical Properties
Molecular Weight: 313.401 g/mol	logS: -6.48697	SlogP: 3.89802	Reactive groups: 0

Topological Properties
Globularity: 0.0271248	Sterimol/B1: 2.74145	Sterimol/B2: 3.17022	Sterimol/B3: 3.36198
Sterimol/B4: 6.53875	Sterimol/L: 20.7494

Surface and Volume Properties
Accessible surface: 622.51	Positive charged surface: 415.792	Negative charged surface: 206.717	Volume: 316.875
Hydrophobic surface: 514.627	Hydrophilic surface: 107.883

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.