MMsINC Database Search


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

MMsINC code: MMs00402967

Type: Neutral
Formula: C₂₀H₂₅N₃O₃

SMILES:

o1cccc1CNC(=O)CN1CCC(NC(=O)c2ccccc2C)CC1

InChI:

InChI=1/C20H25N3O3/c1-15-5-2-3-7-18(15)20(25)22-16-8-10-23(11-9-16)14-19(24)21-13-17-6-4-12-26-17/h2-7,12,16H,8-11,13-14H2,1H3,(H,21,24)(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.5862 kcal/mol

Physical Properties
Molecular Weight: 355.438 g/mol	logS: -4.14724	SlogP: 2.36502	Reactive groups: 0

Topological Properties
Globularity: 0.0417902	Sterimol/B1: 2.25496	Sterimol/B2: 3.04231	Sterimol/B3: 4.49614
Sterimol/B4: 6.42143	Sterimol/L: 21.7994

Surface and Volume Properties
Accessible surface: 657.049	Positive charged surface: 431.19	Negative charged surface: 225.859	Volume: 350.75
Hydrophobic surface: 572.25	Hydrophilic surface: 84.799

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

MMs00402968
ASINEX-ZINC04909280