MMsINC Database Search


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

MMsINC code: MMs00713478

Type: Neutral
Formula: C₁₅H₂₃N₃O₃

SMILES:

OC(=O)C(NCCN(C)C)CC(=O)Nc1ccccc1C

InChI:

InChI=1/C15H23N3O3/c1-11-6-4-5-7-12(11)17-14(19)10-13(15(20)21)16-8-9-18(2)3/h4-7,13,16H,8-10H2,1-3H3,(H,17,19)(H,20,21)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.1797 kcal/mol

Physical Properties
Molecular Weight: 293.367 g/mol	logS: -1.29003	SlogP: 0.92802	Reactive groups: 0

Topological Properties
Globularity: 0.0961983	Sterimol/B1: 2.26937	Sterimol/B2: 5.23482	Sterimol/B3: 5.40185
Sterimol/B4: 6.07441	Sterimol/L: 15.1527

Surface and Volume Properties
Accessible surface: 572.075	Positive charged surface: 420.772	Negative charged surface: 151.303	Volume: 294.5
Hydrophobic surface: 452.551	Hydrophilic surface: 119.524

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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.