MMsINC Database Search


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MMsINC code: MMs00934243

Type: Ionized
Formula: C₂₁H₂₄N₃O₂+

SMILES:

OCC[NH+]1CCN(CC1)C(=O)N1c2c(C=Cc3c1cccc3)cccc2

InChI:

InChI=1/C21H23N3O2/c25-16-15-22-11-13-23(14-12-22)21(26)24-19-7-3-1-5-17(19)9-10-18-6-2-4-8-20(18)24/h1-10,25H,11-16H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.911 kcal/mol

Physical Properties
Molecular Weight: 350.442 g/mol	logS: -3.46165	SlogP: 1.6213	Reactive groups: 0

Topological Properties
Globularity: 0.183423	Sterimol/B1: 2.59531	Sterimol/B2: 4.02085	Sterimol/B3: 4.90753
Sterimol/B4: 8.80484	Sterimol/L: 15.7069

Surface and Volume Properties
Accessible surface: 598.454	Positive charged surface: 428.229	Negative charged surface: 170.225	Volume: 352.25
Hydrophobic surface: 512.61	Hydrophilic surface: 85.844

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

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Parent related molecule:

MMs00934242
CHEMDIV-ZINC04339938