MMsINC Database Search


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MMsINC code: MMs00805360

Type: Ionized
Formula: C₂₀H₂₄N₃O₃+

SMILES:

O1CC[NH+](CC1)Cc1ccc(cc1)C(=O)Nc1cc(NC(=O)C)ccc1

InChI:

InChI=1/C20H23N3O3/c1-15(24)21-18-3-2-4-19(13-18)22-20(25)17-7-5-16(6-8-17)14-23-9-11-26-12-10-23/h2-8,13H,9-12,14H2,1H3,(H,21,24)(H,22,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.4984 kcal/mol

Physical Properties
Molecular Weight: 354.43 g/mol	logS: -3.70286	SlogP: 1.5788	Reactive groups: 0

Topological Properties
Globularity: 0.0340999	Sterimol/B1: 2.23286	Sterimol/B2: 3.24883	Sterimol/B3: 4.47039
Sterimol/B4: 7.02998	Sterimol/L: 21.1218

Surface and Volume Properties
Accessible surface: 654.092	Positive charged surface: 449.075	Negative charged surface: 205.017	Volume: 353.375
Hydrophobic surface: 526.338	Hydrophilic surface: 127.754

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:

MMs00805359
CHEMBRIDGE-ZINC04866445