MMsINC Database Search


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

MMsINC code: MMs00290238

Type: Neutral
Formula: C₃₁H₂₁N

SMILES:

n1(c2c(cc(cc2)C#Cc2ccccc2)c2cc(ccc12)C#Cc1ccccc1)CC=C

InChI:

InChI=1/C31H21N/c1-2-21-32-30-19-17-26(15-13-24-9-5-3-6-10-24)22-28(30)29-23-27(18-20-31(29)32)16-14-25-11-7-4-8-12-25/h2-12,17-20,22-23H,1,21H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.3871 kcal/mol

Physical Properties
Molecular Weight: 407.516 g/mol	logS: -9.2511	SlogP: 7.04652	Reactive groups: 0

Topological Properties
Globularity: 0.010935	Sterimol/B1: 2.097	Sterimol/B2: 2.46989	Sterimol/B3: 3.73872
Sterimol/B4: 13.6289	Sterimol/L: 21.3756

Surface and Volume Properties
Accessible surface: 775.594	Positive charged surface: 390.725	Negative charged surface: 374.899	Volume: 434
Hydrophobic surface: 720.603	Hydrophilic surface: 54.991

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