MMsINC Database Search


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

MMsINC code: MMs00431093

Type: Neutral
Formula: C₂₀H₂₇N₃O₂

SMILES:

O=C1Nc2cc(ccc2N1C1CCCCC1)C(=O)NC1CCCCC1

InChI:

InChI=1/C20H27N3O2/c24-19(21-15-7-3-1-4-8-15)14-11-12-18-17(13-14)22-20(25)23(18)16-9-5-2-6-10-16/h11-13,15-16H,1-10H2,(H,21,24)(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.5496 kcal/mol

Physical Properties
Molecular Weight: 341.455 g/mol	logS: -4.58897	SlogP: 4.4337	Reactive groups: 0

Topological Properties
Globularity: 0.0415851	Sterimol/B1: 3.40992	Sterimol/B2: 3.45018	Sterimol/B3: 3.95317
Sterimol/B4: 5.4564	Sterimol/L: 19.1251

Surface and Volume Properties
Accessible surface: 610.831	Positive charged surface: 445.312	Negative charged surface: 165.518	Volume: 341.125
Hydrophobic surface: 511.771	Hydrophilic surface: 99.06

Pharmacophoric Properties
Hydrogen bond donors: 2	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.