MMsINC Database Search


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

MMsINC code: MMs01396980

Type: Neutral
Formula: C₂₄H₂₁N₅O

SMILES:

O=C(N1CCN(CC1)c1nc(nc2c1cccc2)-c1cccnc1)c1ccccc1

InChI:

InChI=1/C24H21N5O/c30-24(18-7-2-1-3-8-18)29-15-13-28(14-16-29)23-20-10-4-5-11-21(20)26-22(27-23)19-9-6-12-25-17-19/h1-12,17H,13-16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=160.704 kcal/mol

Physical Properties
Molecular Weight: 395.466 g/mol	logS: -5.78393	SlogP: 3.6542	Reactive groups: 0

Topological Properties
Globularity: 0.100108	Sterimol/B1: 2.30078	Sterimol/B2: 6.07267	Sterimol/B3: 6.45242
Sterimol/B4: 7.86581	Sterimol/L: 16.1937

Surface and Volume Properties
Accessible surface: 669.598	Positive charged surface: 429.311	Negative charged surface: 230.615	Volume: 381.25
Hydrophobic surface: 586.446	Hydrophilic surface: 83.152

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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: no related molecules available.