MMsINC Database Search


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MMsINC code: MMs00611873

Type: Ionized
Formula: C₁₉H₂₃N₂O₃+

SMILES:

O1CC[NH+](CC1)Cc1ccc(NC(=O)c2ccc(OC)cc2)cc1

InChI:

InChI=1/C19H22N2O3/c1-23-18-8-4-16(5-9-18)19(22)20-17-6-2-15(3-7-17)14-21-10-12-24-13-11-21/h2-9H,10-14H2,1H3,(H,20,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.1553 kcal/mol

Physical Properties
Molecular Weight: 327.404 g/mol	logS: -3.54379	SlogP: 1.629	Reactive groups: 0

Topological Properties
Globularity: 0.0402739	Sterimol/B1: 3.03045	Sterimol/B2: 3.50869	Sterimol/B3: 4.162
Sterimol/B4: 5.71504	Sterimol/L: 20.6081

Surface and Volume Properties
Accessible surface: 611.472	Positive charged surface: 454.623	Negative charged surface: 156.849	Volume: 331.25
Hydrophobic surface: 526.652	Hydrophilic surface: 84.82

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Parent related molecule:

MMs00611872
CHEMBRIDGE-ZINC00386305