MMsINC Database Search


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

MMsINC code: MMs01522961

Type: Neutral
Formula: C₁₄H₂₁N₃O₂

SMILES:

O=C(NCc1ccccc1)C(NC(=O)N)C(CC)C

InChI:

InChI=1/C14H21N3O2/c1-3-10(2)12(17-14(15)19)13(18)16-9-11-7-5-4-6-8-11/h4-8,10,12H,3,9H2,1-2H3,(H,16,18)(H3,15,17,19)/t10-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.0794 kcal/mol

Physical Properties
Molecular Weight: 263.341 g/mol	logS: -2.89676	SlogP: 1.6522	Reactive groups: 0

Topological Properties
Globularity: 0.082267	Sterimol/B1: 2.20278	Sterimol/B2: 3.35068	Sterimol/B3: 3.39063
Sterimol/B4: 7.30321	Sterimol/L: 14.2726

Surface and Volume Properties
Accessible surface: 514.933	Positive charged surface: 340.887	Negative charged surface: 174.046	Volume: 267.625
Hydrophobic surface: 332.36	Hydrophilic surface: 182.573

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.