MMsINC Database Search


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MMsINC code: MMs00067871

Type: Ionized
Formula: C₁₉H₂₃N₂O₂+

SMILES:

O1CC[NH+](CC1)CCNC(=O)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C19H22N2O2/c22-19(20-10-11-21-12-14-23-15-13-21)18-8-6-17(7-9-18)16-4-2-1-3-5-16/h1-9H,10-15H2,(H,20,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.6023 kcal/mol

Physical Properties
Molecular Weight: 311.405 g/mol	logS: -4.12237	SlogP: 0.9985	Reactive groups: 0

Topological Properties
Globularity: 0.0353308	Sterimol/B1: 3.18775	Sterimol/B2: 3.31047	Sterimol/B3: 3.61895
Sterimol/B4: 4.00259	Sterimol/L: 19.8528

Surface and Volume Properties
Accessible surface: 600.512	Positive charged surface: 422.768	Negative charged surface: 172.574	Volume: 321.25
Hydrophobic surface: 519.93	Hydrophilic surface: 80.582

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:

MMs00067870
ASINEX-ZINC00064849