MMsINC Database Search


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

COMGENEX-ZINC06769624

MMsINC code: MMs01203001

Type: Ionized
Formula: C₂₃H₃₅N₂O₂+

SMILES:

O(C(C(=O)N(CC1CCC=CC1)CC1[NH+](CCC1)CC)c1ccccc1)C

InChI:

InChI=1/C23H34N2O2/c1-3-24-16-10-15-21(24)18-25(17-19-11-6-4-7-12-19)23(26)22(27-2)20-13-8-5-9-14-20/h4-6,8-9,13-14,19,21-22H,3,7,10-12,15-18H2,1-2H3/p+1/t19-,21-,22+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.9769 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 371.545 g/mol	logS: -3.3308	SlogP: 2.7217	Reactive groups: 0

Topological Properties
Globularity: 0.273598	Sterimol/B1: 2.22718	Sterimol/B2: 4.08021	Sterimol/B3: 8.16304
Sterimol/B4: 8.53529	Sterimol/L: 14.3189

Surface and Volume Properties
Accessible surface: 676.768	Positive charged surface: 496.944	Negative charged surface: 179.825	Volume: 406.25
Hydrophobic surface: 586.332	Hydrophilic surface: 90.436

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 3

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:

MMs01203000
COMGENEX-ZINC06769624