MMsINC Database Search


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

MMsINC code: MMs00421414

Type: Neutral
Formula: C₂₀H₂₅N₃O₂

SMILES:

O=C(Nc1c2c(ccc1)cccc2)C1(NC(=O)NCC)CCCCC1

InChI:

InChI=1/C20H25N3O2/c1-2-21-19(25)23-20(13-6-3-7-14-20)18(24)22-17-12-8-10-15-9-4-5-11-16(15)17/h4-5,8-12H,2-3,6-7,13-14H2,1H3,(H,22,24)(H2,21,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.8406 kcal/mol

Physical Properties
Molecular Weight: 339.439 g/mol	logS: -5.27699	SlogP: 3.8003	Reactive groups: 1

Topological Properties
Globularity: 0.12757	Sterimol/B1: 2.20542	Sterimol/B2: 3.03411	Sterimol/B3: 4.43165
Sterimol/B4: 10.3757	Sterimol/L: 15.0835

Surface and Volume Properties
Accessible surface: 585.898	Positive charged surface: 387.816	Negative charged surface: 188.503	Volume: 338.25
Hydrophobic surface: 512.479	Hydrophilic surface: 73.419

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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.