MMsINC Database Search


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

MMsINC code: MMs02514664

Type: Neutral
Formula: C₁₆H₂₁N₃O₃

SMILES:

O1CCN(CC1)CCN1C(=O)CC(NC1=O)c1ccccc1

InChI:

InChI=1/C16H21N3O3/c20-15-12-14(13-4-2-1-3-5-13)17-16(21)19(15)7-6-18-8-10-22-11-9-18/h1-5,14H,6-12H2,(H,17,21)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.1903 kcal/mol

Physical Properties
Molecular Weight: 303.362 g/mol	logS: -1.87368	SlogP: 1.0973	Reactive groups: 0

Topological Properties
Globularity: 0.0417028	Sterimol/B1: 2.52649	Sterimol/B2: 3.37018	Sterimol/B3: 4.24185
Sterimol/B4: 4.51012	Sterimol/L: 17.266

Surface and Volume Properties
Accessible surface: 546.879	Positive charged surface: 388.944	Negative charged surface: 157.934	Volume: 293.625
Hydrophobic surface: 445.901	Hydrophilic surface: 100.978

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

MMs02514665
NCID-ZINC06002821