MMsINC Database Search


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

MMsINC code: MMs00484222

Type: Neutral
Formula: C₁₄H₂₁N₃O₂

SMILES:

O=C(NC(Cc1ccccc1)C(=O)N)C(N)C(C)C

InChI:

InChI=1/C14H21N3O2/c1-9(2)12(15)14(19)17-11(13(16)18)8-10-6-4-3-5-7-10/h3-7,9,11-12H,8,15H2,1-2H3,(H2,16,18)(H,17,19)/t11-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.5596 kcal/mol

Physical Properties
Molecular Weight: 263.341 g/mol	logS: -2.29315	SlogP: 0.18247	Reactive groups: 0

Topological Properties
Globularity: 0.149977	Sterimol/B1: 2.11887	Sterimol/B2: 5.31428	Sterimol/B3: 5.60556
Sterimol/B4: 5.64193	Sterimol/L: 13.2588

Surface and Volume Properties
Accessible surface: 498.812	Positive charged surface: 314.746	Negative charged surface: 184.067	Volume: 266
Hydrophobic surface: 301.893	Hydrophilic surface: 196.919

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

MMs00484223
BACHEM-ZINC02561142