MMsINC Database Search


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

MMsINC code: MMs01364799

Type: Neutral
Formula: C₁₆H₂₁N₃O₃

SMILES:

O=C1N(CC(=O)NCc2ccccc2)C(=O)NC1(CC)CC

InChI:

InChI=1/C16H21N3O3/c1-3-16(4-2)14(21)19(15(22)18-16)11-13(20)17-10-12-8-6-5-7-9-12/h5-9H,3-4,10-11H2,1-2H3,(H,17,20)(H,18,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.0508 kcal/mol

Physical Properties
Molecular Weight: 303.362 g/mol	logS: -3.03292	SlogP: 1.6798	Reactive groups: 0

Topological Properties
Globularity: 0.0732324	Sterimol/B1: 2.08134	Sterimol/B2: 3.50214	Sterimol/B3: 4.5389
Sterimol/B4: 7.16247	Sterimol/L: 16.7587

Surface and Volume Properties
Accessible surface: 548.053	Positive charged surface: 350.163	Negative charged surface: 197.89	Volume: 296.375
Hydrophobic surface: 392.468	Hydrophilic surface: 155.585

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.