MMsINC Database Search


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

MMsINC code: MMs03662601

Type: Ionized
Formula: C₂₁H₂₄N₃O₂+

SMILES:

O(C(=O)C[NH+](Cc1ccccc1)Cc1[nH]c(nc1)-c1ccccc1)CC

InChI:

InChI=1/C21H23N3O2/c1-2-26-20(25)16-24(14-17-9-5-3-6-10-17)15-19-13-22-21(23-19)18-11-7-4-8-12-18/h3-13H,2,14-16H2,1H3,(H,22,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.3727 kcal/mol

Physical Properties
Molecular Weight: 350.442 g/mol	logS: -5.17802	SlogP: 2.7577	Reactive groups: 1

Topological Properties
Globularity: 0.0899138	Sterimol/B1: 2.2969	Sterimol/B2: 2.41385	Sterimol/B3: 5.22007
Sterimol/B4: 10.4509	Sterimol/L: 17.2471

Surface and Volume Properties
Accessible surface: 660.29	Positive charged surface: 435.884	Negative charged surface: 224.407	Volume: 363.125
Hydrophobic surface: 569.931	Hydrophilic surface: 90.359

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs03662600
PUBCHEM-ZINC06294411