MMsINC Database Search


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

MMsINC code: MMs03611821

Type: Neutral
Formula: C₂₄H₂₃N₃O

SMILES:

O1C(C1(n1nnc2c1cccc2)CCCC)(c1ccccc1)c1ccccc1

InChI:

InChI=1/C24H23N3O/c1-2-3-18-23(27-22-17-11-10-16-21(22)25-26-27)24(28-23,19-12-6-4-7-13-19)20-14-8-5-9-15-20/h4-17H,2-3,18H2,1H3/t23-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.8641 kcal/mol

Physical Properties
Molecular Weight: 369.468 g/mol	logS: -6.49333	SlogP: 5.8713	Reactive groups: 1

Topological Properties
Globularity: 0.226434	Sterimol/B1: 2.38773	Sterimol/B2: 4.18755	Sterimol/B3: 4.66089
Sterimol/B4: 12.1153	Sterimol/L: 15.3215

Surface and Volume Properties
Accessible surface: 637.845	Positive charged surface: 373.768	Negative charged surface: 264.077	Volume: 379.375
Hydrophobic surface: 571.621	Hydrophilic surface: 66.224

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.