MMsINC Database Search


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

CHEMBRIDGE-ZINC04906184

MMsINC code: MMs00810369

Type: Ionized
Formula: C₂₅H₃₆NO₂+

SMILES:

O1C(C[NH+](CC1C)CCCCOc1ccc(cc1)C(C)(C)c1ccccc1)C

InChI:

InChI=1/C25H35NO2/c1-20-18-26(19-21(2)28-20)16-8-9-17-27-24-14-12-23(13-15-24)25(3,4)22-10-6-5-7-11-22/h5-7,10-15,20-21H,8-9,16-19H2,1-4H3/p+1/t20-,21+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.684 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 382.568 g/mol	logS: -5.80502	SlogP: 3.8636	Reactive groups: 0

Topological Properties
Globularity: 0.0473253	Sterimol/B1: 2.57052	Sterimol/B2: 4.42767	Sterimol/B3: 4.92106
Sterimol/B4: 6.44007	Sterimol/L: 22.6947

Surface and Volume Properties
Accessible surface: 754.774	Positive charged surface: 549.187	Negative charged surface: 205.587	Volume: 423.625
Hydrophobic surface: 657.339	Hydrophilic surface: 97.435

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

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:

MMs00810368
CHEMBRIDGE-ZINC04906184