MMsINC Database Search


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

MMsINC code: MMs02067093

Type: Neutral
Formula: C₁₉H₂₉N₃O₃

SMILES:

OC(=O)C(N1CCN(CC1)C)CC(=O)Nc1ccc(cc1)CCCC

InChI:

InChI=1/C19H29N3O3/c1-3-4-5-15-6-8-16(9-7-15)20-18(23)14-17(19(24)25)22-12-10-21(2)11-13-22/h6-9,17H,3-5,10-14H2,1-2H3,(H,20,23)(H,24,25)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.973 kcal/mol

Physical Properties
Molecular Weight: 347.459 g/mol	logS: -3.42893	SlogP: 2.05837	Reactive groups: 0

Topological Properties
Globularity: 0.102504	Sterimol/B1: 2.70325	Sterimol/B2: 4.43973	Sterimol/B3: 5.62369
Sterimol/B4: 6.03692	Sterimol/L: 17.5821

Surface and Volume Properties
Accessible surface: 645.602	Positive charged surface: 495.851	Negative charged surface: 149.751	Volume: 351.375
Hydrophobic surface: 517.168	Hydrophilic surface: 128.434

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02067094
IFLAB-ZINC04939507