MMsINC Database Search


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

MMsINC code: MMs01821598

Type: Neutral
Formula: C₂₄H₂₉N₃O

SMILES:

O=C(CN1CCN(CC1)c1cccc(C)c1C)c1c2c(n(C)c1C)cccc2

InChI:

InChI=1/C24H29N3O/c1-17-8-7-11-21(18(17)2)27-14-12-26(13-15-27)16-23(28)24-19(3)25(4)22-10-6-5-9-20(22)24/h5-11H,12-16H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=181.693 kcal/mol

Physical Properties
Molecular Weight: 375.516 g/mol	logS: -4.58996	SlogP: 4.46766	Reactive groups: 0

Topological Properties
Globularity: 0.0457075	Sterimol/B1: 2.62829	Sterimol/B2: 4.79312	Sterimol/B3: 5.05179
Sterimol/B4: 5.56616	Sterimol/L: 19.1701

Surface and Volume Properties
Accessible surface: 667.671	Positive charged surface: 451.27	Negative charged surface: 211.226	Volume: 393.25
Hydrophobic surface: 631.827	Hydrophilic surface: 35.844

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs01821599
IBS-ZINC02275258