MMsINC Database Search


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

MMsINC code: MMs02274565

Type: Neutral
Formula: C₁₄H₂₁N₃O₂

SMILES:

O=C(NCc1ccccc1)C(NC(=O)C)CCCN

InChI:

InChI=1/C14H21N3O2/c1-11(18)17-13(8-5-9-15)14(19)16-10-12-6-3-2-4-7-12/h2-4,6-7,13H,5,8-10,15H2,1H3,(H,16,19)(H,17,18)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.3129 kcal/mol

Physical Properties
Molecular Weight: 263.341 g/mol	logS: -1.80584	SlogP: 0.8128	Reactive groups: 0

Topological Properties
Globularity: 0.0714182	Sterimol/B1: 2.18163	Sterimol/B2: 3.18413	Sterimol/B3: 3.71993
Sterimol/B4: 8.45582	Sterimol/L: 14.6731

Surface and Volume Properties
Accessible surface: 545.089	Positive charged surface: 379.708	Negative charged surface: 165.38	Volume: 271.625
Hydrophobic surface: 400.622	Hydrophilic surface: 144.467

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

MMs02274566
NCID-ZINC01628890