MMsINC Database Search


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MMsINC code: MMs02262006

Type: Ionized
Formula: C₂₀H₂₂N₃O₂+

SMILES:

O1c2c(cccc2)C(=O)C(C[NH+]2CCN(CC2)c2ncccc2)=C1C

InChI:

InChI=1/C20H21N3O2/c1-15-17(20(24)16-6-2-3-7-18(16)25-15)14-22-10-12-23(13-11-22)19-8-4-5-9-21-19/h2-9H,10-14H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.8309 kcal/mol

Physical Properties
Molecular Weight: 336.415 g/mol	logS: -3.59475	SlogP: 1.3358	Reactive groups: 1

Topological Properties
Globularity: 0.0541817	Sterimol/B1: 2.17948	Sterimol/B2: 3.03944	Sterimol/B3: 4.05534
Sterimol/B4: 8.03668	Sterimol/L: 18.2526

Surface and Volume Properties
Accessible surface: 596.469	Positive charged surface: 414.339	Negative charged surface: 182.13	Volume: 338.375
Hydrophobic surface: 531.803	Hydrophilic surface: 64.666

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs02262005
NCID-ZINC01611321