MMsINC Database Search


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

MMsINC code: MMs01331773

Type: Neutral
Formula: C₁₉H₂₅N₃O₃

SMILES:

O=C1N(CC(=O)NCCc2ccccc2)C(=O)NC12CCC(CC2)C

InChI:

InChI=1/C19H25N3O3/c1-14-7-10-19(11-8-14)17(24)22(18(25)21-19)13-16(23)20-12-9-15-5-3-2-4-6-15/h2-6,14H,7-13H2,1H3,(H,20,23)(H,21,25)/t14-,19+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.6697 kcal/mol

Physical Properties
Molecular Weight: 343.427 g/mol	logS: -4.02279	SlogP: 1.84597	Reactive groups: 0

Topological Properties
Globularity: 0.0468977	Sterimol/B1: 2.70377	Sterimol/B2: 3.6999	Sterimol/B3: 4.20362
Sterimol/B4: 5.88291	Sterimol/L: 19.6686

Surface and Volume Properties
Accessible surface: 620.3	Positive charged surface: 409.638	Negative charged surface: 210.662	Volume: 336.875
Hydrophobic surface: 468.823	Hydrophilic surface: 151.477

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.