MMsINC Database Search


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

MMsINC code: MMs00924390

Type: Neutral
Formula: C₂₁H₂₅N₃O

SMILES:

O=C1N(C2CCCCC2)C(Nc2cc(C)c(cc2)C)c2ncccc12

InChI:

InChI=1/C21H25N3O/c1-14-10-11-16(13-15(14)2)23-20-19-18(9-6-12-22-19)21(25)24(20)17-7-4-3-5-8-17/h6,9-13,17,20,23H,3-5,7-8H2,1-2H3/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.1395 kcal/mol

Physical Properties
Molecular Weight: 335.451 g/mol	logS: -4.33271	SlogP: 4.69314	Reactive groups: 0

Topological Properties
Globularity: 0.147118	Sterimol/B1: 2.88525	Sterimol/B2: 5.10501	Sterimol/B3: 6.30344
Sterimol/B4: 7.55899	Sterimol/L: 13.9627

Surface and Volume Properties
Accessible surface: 601.452	Positive charged surface: 406.635	Negative charged surface: 194.817	Volume: 344.75
Hydrophobic surface: 549.013	Hydrophilic surface: 52.439

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.