MMsINC Database Search


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

MMsINC code: MMs01135109

Type: Neutral
Formula: C₂₄H₂₉N₃O

SMILES:

O=C(Nc1ccccc1)N(Cc1n(ccc1)Cc1ccccc1)CCCCC

InChI:

InChI=1/C24H29N3O/c1-2-3-10-17-27(24(28)25-22-14-8-5-9-15-22)20-23-16-11-18-26(23)19-21-12-6-4-7-13-21/h4-9,11-16,18H,2-3,10,17,19-20H2,1H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.1455 kcal/mol

Physical Properties
Molecular Weight: 375.516 g/mol	logS: -4.90757	SlogP: 6.2935	Reactive groups: 0

Topological Properties
Globularity: 0.110987	Sterimol/B1: 2.27749	Sterimol/B2: 4.17628	Sterimol/B3: 5.00952
Sterimol/B4: 12.5237	Sterimol/L: 17.5295

Surface and Volume Properties
Accessible surface: 712.693	Positive charged surface: 440.669	Negative charged surface: 272.024	Volume: 397.625
Hydrophobic surface: 635.859	Hydrophilic surface: 76.834

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.