MMsINC Database Search


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MMsINC code: MMs02677862

Type: Ionized
Formula: C₂₁H₂₄N₃O+

SMILES:

O1CC[NH+](CC1)CCNc1cc(nc2c1cccc2)-c1ccccc1

InChI:

InChI=1/C21H23N3O/c1-2-6-17(7-3-1)20-16-21(18-8-4-5-9-19(18)23-20)22-10-11-24-12-14-25-15-13-24/h1-9,16H,10-15H2,(H,22,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.049 kcal/mol

Physical Properties
Molecular Weight: 334.443 g/mol	logS: -4.33004	SlogP: 2.2288	Reactive groups: 0

Topological Properties
Globularity: 0.0352452	Sterimol/B1: 2.49821	Sterimol/B2: 3.019	Sterimol/B3: 3.42015
Sterimol/B4: 11.5509	Sterimol/L: 16.1376

Surface and Volume Properties
Accessible surface: 645.503	Positive charged surface: 439.246	Negative charged surface: 194.957	Volume: 345.5
Hydrophobic surface: 578.133	Hydrophilic surface: 67.37

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:

MMs02677861
PUBCHEM-ZINC00408692