MMsINC Database Search


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

MMsINC code: MMs00868053

Type: Neutral
Formula: C₂₄H₂₉N₃

SMILES:

n1c(nc2c(cccc2)c1N1CCC(CC1)C)-c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C24H29N3/c1-17-13-15-27(16-14-17)23-20-7-5-6-8-21(20)25-22(26-23)18-9-11-19(12-10-18)24(2,3)4/h5-12,17H,13-16H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.468 kcal/mol

Physical Properties
Molecular Weight: 359.517 g/mol	logS: -8.3477	SlogP: 5.8306	Reactive groups: 0

Topological Properties
Globularity: 0.0496402	Sterimol/B1: 2.11814	Sterimol/B2: 3.62397	Sterimol/B3: 3.62506
Sterimol/B4: 11.031	Sterimol/L: 16.8162

Surface and Volume Properties
Accessible surface: 652.882	Positive charged surface: 439.602	Negative charged surface: 204.197	Volume: 384.25
Hydrophobic surface: 546.931	Hydrophilic surface: 105.951

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: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.