MMsINC Database Search


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

MMsINC code: MMs00129372

Type: Neutral
Formula: C₁₆H₂₃N₃O

SMILES:

O=C(NC(C)(C)C)CCn1c2cc(C)c(cc2nc1)C

InChI:

InChI=1/C16H23N3O/c1-11-8-13-14(9-12(11)2)19(10-17-13)7-6-15(20)18-16(3,4)5/h8-10H,6-7H2,1-5H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.0182 kcal/mol

Physical Properties
Molecular Weight: 273.38 g/mol	logS: -3.68255	SlogP: 3.22434	Reactive groups: 0

Topological Properties
Globularity: 0.0521452	Sterimol/B1: 3.112	Sterimol/B2: 3.68507	Sterimol/B3: 3.70687
Sterimol/B4: 6.12754	Sterimol/L: 16.2477

Surface and Volume Properties
Accessible surface: 549.8	Positive charged surface: 378.816	Negative charged surface: 170.984	Volume: 289.375
Hydrophobic surface: 438.782	Hydrophilic surface: 111.018

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.