MMsINC Database Search


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

MMsINC code: MMs00369043

Type: Ionized
Formula: C₂₉H₂₉N₂O+

SMILES:

O=C(N1CC[NH+](CC1)Cc1cc2c(cc1)cccc2)C(c1ccccc1)c1ccccc1

InChI:

InChI=1/C29H28N2O/c32-29(28(25-10-3-1-4-11-25)26-12-5-2-6-13-26)31-19-17-30(18-20-31)22-23-15-16-24-9-7-8-14-27(24)21-23/h1-16,21,28H,17-20,22H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.402 kcal/mol

Physical Properties
Molecular Weight: 421.564 g/mol	logS: -6.79707	SlogP: 4.1654	Reactive groups: 0

Topological Properties
Globularity: 0.104226	Sterimol/B1: 2.56991	Sterimol/B2: 4.25704	Sterimol/B3: 4.62419
Sterimol/B4: 8.77086	Sterimol/L: 20.0186

Surface and Volume Properties
Accessible surface: 745.323	Positive charged surface: 461.405	Negative charged surface: 274.151	Volume: 445.625
Hydrophobic surface: 703.55	Hydrophilic surface: 41.773

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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:

Parent related molecule:

MMs00369042
ASINEX-ZINC04745902