MMsINC Database Search


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

MMsINC code: MMs01927813

Type: Neutral
Formula: C₂₃H₂₃N₃O

SMILES:

o1c2c(nc(nc2N2CCC(CC2)Cc2ccccc2)C)c2c1cccc2

InChI:

InChI=1/C23H23N3O/c1-16-24-21-19-9-5-6-10-20(19)27-22(21)23(25-16)26-13-11-18(12-14-26)15-17-7-3-2-4-8-17/h2-10,18H,11-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.466 kcal/mol

Physical Properties
Molecular Weight: 357.457 g/mol	logS: -6.55104	SlogP: 5.14349	Reactive groups: 0

Topological Properties
Globularity: 0.0570989	Sterimol/B1: 2.02923	Sterimol/B2: 2.92899	Sterimol/B3: 4.68222
Sterimol/B4: 10.0817	Sterimol/L: 16.9951

Surface and Volume Properties
Accessible surface: 643.759	Positive charged surface: 423.74	Negative charged surface: 213.932	Volume: 359
Hydrophobic surface: 591.626	Hydrophilic surface: 52.133

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: 1	Oprea's lead like rule: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.