MMsINC Database Search


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MMsINC code: MMs01221855

Type: Ionized
Formula: C₂₀H₂₁N₂O₂+

SMILES:

o1c2c(cc1C(=O)N1CC[NH+](CC1)Cc1ccccc1)cccc2

InChI:

InChI=1/C20H20N2O2/c23-20(19-14-17-8-4-5-9-18(17)24-19)22-12-10-21(11-13-22)15-16-6-2-1-3-7-16/h1-9,14H,10-13,15H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.8569 kcal/mol

Physical Properties
Molecular Weight: 321.4 g/mol	logS: -4.81351	SlogP: 2.2401	Reactive groups: 0

Topological Properties
Globularity: 0.0553683	Sterimol/B1: 2.70639	Sterimol/B2: 2.95265	Sterimol/B3: 4.30522
Sterimol/B4: 7.90566	Sterimol/L: 16.2585

Surface and Volume Properties
Accessible surface: 583.529	Positive charged surface: 379.499	Negative charged surface: 198.751	Volume: 324.75
Hydrophobic surface: 527.441	Hydrophilic surface: 56.088

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs01221854
ENAMINE-ZINC00000995