MMsINC Database Search


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

MMsINC code: MMs01457484

Type: Neutral
Formula: C₁₈H₂₃N₃O₃

SMILES:

O=C1N(CC(=O)NC2CCCC2)C(=O)NC1(C)c1ccc(cc1)C

InChI:

InChI=1/C18H23N3O3/c1-12-7-9-13(10-8-12)18(2)16(23)21(17(24)20-18)11-15(22)19-14-5-3-4-6-14/h7-10,14H,3-6,11H2,1-2H3,(H,19,22)(H,20,24)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.7034 kcal/mol

Physical Properties
Molecular Weight: 329.4 g/mol	logS: -3.73201	SlogP: 2.13232	Reactive groups: 0

Topological Properties
Globularity: 0.0889921	Sterimol/B1: 2.20958	Sterimol/B2: 3.77627	Sterimol/B3: 3.90534
Sterimol/B4: 8.67479	Sterimol/L: 16.0278

Surface and Volume Properties
Accessible surface: 592.753	Positive charged surface: 389.514	Negative charged surface: 203.238	Volume: 321.25
Hydrophobic surface: 458.973	Hydrophilic surface: 133.78

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.