MMsINC Database Search


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

MMsINC code: MMs02585671

Type: Tautomer
Formula: C₂₆H₂₇N₃

SMILES:

n1(c2c(cccc2)c(CN2CCN(CC2)c2ccccc2)c1-c1ccccc1)C

InChI:

InChI=1/C26H27N3/c1-27-25-15-9-8-14-23(25)24(26(27)21-10-4-2-5-11-21)20-28-16-18-29(19-17-28)22-12-6-3-7-13-22/h2-15H,16-20H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=175.435 kcal/mol

Physical Properties
Molecular Weight: 381.523 g/mol	logS: -5.70601	SlogP: 5.7931	Reactive groups: 0

Topological Properties
Globularity: 0.161113	Sterimol/B1: 2.38751	Sterimol/B2: 5.85322	Sterimol/B3: 6.02464
Sterimol/B4: 7.52285	Sterimol/L: 15.9001

Surface and Volume Properties
Accessible surface: 657.958	Positive charged surface: 426.538	Negative charged surface: 226.673	Volume: 397.5
Hydrophobic surface: 639.766	Hydrophilic surface: 18.192

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

Parent related molecule:

MMs02585670
OTAVA-ZINC04746851