MMsINC Database Search


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

MMsINC code: MMs00904458

Type: Ionized
Formula: C₂₄H₃₀N₃O₂+

SMILES:

O1CC[NH+](CC1)CCNC(=O)CCc1c2c(n(c1)Cc1ccccc1)cccc2

InChI:

InChI=1/C24H29N3O2/c28-24(25-12-13-26-14-16-29-17-15-26)11-10-21-19-27(18-20-6-2-1-3-7-20)23-9-5-4-8-22(21)23/h1-9,19H,10-18H2,(H,25,28)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.1396 kcal/mol

Physical Properties
Molecular Weight: 392.523 g/mol	logS: -3.59119	SlogP: 1.91987	Reactive groups: 0

Topological Properties
Globularity: 0.0323465	Sterimol/B1: 2.53149	Sterimol/B2: 2.6144	Sterimol/B3: 4.6586
Sterimol/B4: 8.13806	Sterimol/L: 21.9073

Surface and Volume Properties
Accessible surface: 732.578	Positive charged surface: 527.427	Negative charged surface: 200.54	Volume: 409.125
Hydrophobic surface: 630.336	Hydrophilic surface: 102.242

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs00904457
CHEMDIV-ZINC03026107