MMsINC Database Search


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

MMsINC code: MMs02992977

Type: Neutral
Formula: C₁₆H₂₁N₃O₄

SMILES:

O(C)c1cc2c([nH]cc2CCNC(=O)CCC(N)C(O)=O)cc1

InChI:

InChI=1/C16H21N3O4/c1-23-11-2-4-14-12(8-11)10(9-19-14)6-7-18-15(20)5-3-13(17)16(21)22/h2,4,8-9,13,19H,3,5-7,17H2,1H3,(H,18,20)(H,21,22)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.966 kcal/mol

Physical Properties
Molecular Weight: 319.361 g/mol	logS: -1.70365	SlogP: 1.02727	Reactive groups: 0

Topological Properties
Globularity: 0.0342309	Sterimol/B1: 2.51302	Sterimol/B2: 2.99802	Sterimol/B3: 3.35443
Sterimol/B4: 8.57652	Sterimol/L: 17.8229

Surface and Volume Properties
Accessible surface: 606.694	Positive charged surface: 422.944	Negative charged surface: 178.191	Volume: 305.75
Hydrophobic surface: 354.837	Hydrophilic surface: 251.857

Pharmacophoric Properties
Hydrogen bond donors: 5	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.