MMsINC Database Search


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

MMsINC code: MMs01142690

Type: Neutral
Formula: C₂₄H₂₉N₃O

SMILES:

O=C(N(Cc1n(ccc1)Cc1ccccc1)CCCC)NCc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.3647 kcal/mol

Physical Properties
Molecular Weight: 375.516 g/mol	logS: -4.33639	SlogP: 5.8475	Reactive groups: 0

Topological Properties
Globularity: 0.0851744	Sterimol/B1: 2.21874	Sterimol/B2: 4.1436	Sterimol/B3: 4.39119
Sterimol/B4: 9.35876	Sterimol/L: 19.2016

Surface and Volume Properties
Accessible surface: 710.659	Positive charged surface: 442.573	Negative charged surface: 268.087	Volume: 397.625
Hydrophobic surface: 624.028	Hydrophilic surface: 86.631

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.